3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate

C100H111N23O6S4 — CID 159716769

IUPAC3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)n1cc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cn1.CC(C)n1cc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cn1.CN1C(=O)[C@@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(C3CCCC3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C27H30N6O3S.C27H33N5OS.2C23H24N6OS/c1-27(22-12-20(16-37-22)21-13-29-17-30-14-21)23(24(34)32(2)25(28)31-27)19-8-10-33(11-9-19)26(35)36-15-18-6-4-3-5-7-18;1-27(23-15-21(17-34-23)20-7-5-6-18(14-20)16-28)24(25(33)31(2)26(29)30-27)19-10-12-32(13-11-19)22-8-3-4-9-22;2*1-14(2)29-12-18(11-26-29)20-21(30)28(4)22(25)27-23(20,3)19-9-17(13-31-19)16-7-5-6-15(8-16)10-24/h3-7,12-14,16-17,19,23H,8-11,15H2,1-2H3,(H2,28,31);5-7,14-15,17,19,22,24H,3-4,8-13H2,1-2H3,(H2,29,30);2*5-9,11-14,20H,1-4H3,(H2,25,27)/t23-,27-;24-,27+;20-,23+;20-,23-/m1001/s1
InChIKeyMZNMKORYUPBNPY-PIRWDJLBSA-N
MW1859.41 g/mol
LogP16.13
Rot. Bonds17

About 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate

3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 159716769) has the molecular formula C100H111N23O6S4 and a molecular weight of 1859.41 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID159716769
Molecular FormulaC100H111N23O6S4
Molecular Weight1859.41 g/mol
Exact Mass1857.80
IUPAC Name3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)n1cc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cn1.CC(C)n1cc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cn1.CN1C(=O)[C@@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(C3CCCC3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C27H30N6O3S.C27H33N5OS.2C23H24N6OS/c1-27(22-12-20(16-37-22)21-13-29-17-30-14-21)23(24(34)32(2)25(28)31-27)19-8-10-33(11-9-19)26(35)36-15-18-6-4-3-5-7-18;1-27(23-15-21(17-34-23)20-7-5-6-18(14-20)16-28)24(25(33)31(2)26(29)30-27)19-10-12-32(13-11-19)22-8-3-4-9-22;2*1-14(2)29-12-18(11-26-29)20-21(30)28(4)22(25)27-23(20,3)19-9-17(13-31-19)16-7-5-6-15(8-16)10-24/h3-7,12-14,16-17,19,23H,8-11,15H2,1-2H3,(H2,28,31);5-7,14-15,17,19,22,24H,3-4,8-13H2,1-2H3,(H2,29,30);2*5-9,11-14,20H,1-4H3,(H2,25,27)/t23-,27-;24-,27+;20-,23+;20-,23-/m1001/s1
InChIKeyMZNMKORYUPBNPY-PIRWDJLBSA-N
XLogP16.13
TPSA400.33 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.41
LogP ≤ 516.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Analyze 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate (CID 159716769) is 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)n1cc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cn1.CC(C)n1cc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cn1.CN1C(=O)[C@@H](C2CCN(C(=O)OCc3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(C3CCCC3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is MZNMKORYUPBNPY-PIRWDJLBSA-N. The full InChI is InChI=1S/C27H30N6O3S.C27H33N5OS.2C23H24N6OS/c1-27(22-12-20(16-37-22)21-13-29-17-30-14-21)23(24(34)32(2)25(28)31-27)19-8-10-33(11-9-19)26(35)36-15-18-6-4-3-5-7-18;1-27(23-15-21(17-34-23)20-7-5-6-18(14-20)16-28)24(25(33)31(2)26(29)30-27)19-10-12-32(13-11-19)22-8-3-4-9-22;2*1-14(2)29-12-18(11-26-29)20-21(30)28(4)22(25)27-23(20,3)19-9-17(13-31-19)16-7-5-6-15(8-16)10-24/h3-7,12-14,16-17,19,23H,8-11,15H2,1-2H3,(H2,28,31);5-7,14-15,17,19,22,24H,3-4,8-13H2,1-2H3,(H2,29,30);2*5-9,11-14,20H,1-4H3,(H2,25,27)/t23-,27-;24-,27+;20-,23+;20-,23-/m1001/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate?
3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1859.41 g/mol, XLogP of 16.13, 17 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-5-(1-cyclopentylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-propan-2-ylpyrazol-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;benzyl 4-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-4-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159716769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).