tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one

C78H93N13O3 — CID 87560253

IUPACtert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one
SMILESCC(C)(C)OC(=O)N1CCN(C[C@H]2CCN(c3nccc(-c4ccc5ccccc5c4)n3)C2)CC1.CN(C[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1)C1CCCCC1.O=C1CCCCN1C[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C28H35N5O2.C26H32N4.C24H26N4O/c1-28(2,3)35-27(34)32-16-14-31(15-17-32)19-21-11-13-33(20-21)26-29-12-10-25(30-26)24-9-8-22-6-4-5-7-23(22)18-24;1-29(24-9-3-2-4-10-24)18-20-14-16-30(19-20)26-27-15-13-25(28-26)23-12-11-21-7-5-6-8-22(21)17-23;29-23-7-3-4-13-27(23)16-18-11-14-28(17-18)24-25-12-10-22(26-24)21-9-8-19-5-1-2-6-20(19)15-21/h4-10,12,18,21H,11,13-17,19-20H2,1-3H3;5-8,11-13,15,17,20,24H,2-4,9-10,14,16,18-19H2,1H3;1-2,5-6,8-10,12,15,18H,3-4,7,11,13-14,16-17H2/t21-;20-;18-/m111/s1
InChIKeyQHGSXPZTNCAWRB-PFDGWAFYSA-N
MW1260.69 g/mol
LogP14.20
Rot. Bonds13

About tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one

tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one (PubChem CID 87560253) has the molecular formula C78H93N13O3 and a molecular weight of 1260.69 g/mol. Its IUPAC name is tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one.

Molecular Properties

Compound Nametert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one
PubChem CID87560253
Molecular FormulaC78H93N13O3
Molecular Weight1260.69 g/mol
Exact Mass1259.75
IUPAC Nametert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one
SMILESCC(C)(C)OC(=O)N1CCN(C[C@H]2CCN(c3nccc(-c4ccc5ccccc5c4)n3)C2)CC1.CN(C[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1)C1CCCCC1.O=C1CCCCN1C[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C28H35N5O2.C26H32N4.C24H26N4O/c1-28(2,3)35-27(34)32-16-14-31(15-17-32)19-21-11-13-33(20-21)26-29-12-10-25(30-26)24-9-8-22-6-4-5-7-23(22)18-24;1-29(24-9-3-2-4-10-24)18-20-14-16-30(19-20)26-27-15-13-25(28-26)23-12-11-21-7-5-6-8-22(21)17-23;29-23-7-3-4-13-27(23)16-18-11-14-28(17-18)24-25-12-10-22(26-24)21-9-8-19-5-1-2-6-20(19)15-21/h4-10,12,18,21H,11,13-17,19-20H2,1-3H3;5-8,11-13,15,17,20,24H,2-4,9-10,14,16,18-19H2,1H3;1-2,5-6,8-10,12,15,18H,3-4,7,11,13-14,16-17H2/t21-;20-;18-/m111/s1
InChIKeyQHGSXPZTNCAWRB-PFDGWAFYSA-N
XLogP14.20
TPSA143.39 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.69
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one?
The IUPAC name of tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one (CID 87560253) is tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one.
What is the SMILES notation for tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one?
The canonical SMILES for tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one is CC(C)(C)OC(=O)N1CCN(C[C@H]2CCN(c3nccc(-c4ccc5ccccc5c4)n3)C2)CC1.CN(C[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1)C1CCCCC1.O=C1CCCCN1C[C@H]1CCN(c2nccc(-c3ccc4ccccc4c3)n2)C1.
What is the InChIKey of tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one?
The InChIKey is QHGSXPZTNCAWRB-PFDGWAFYSA-N. The full InChI is InChI=1S/C28H35N5O2.C26H32N4.C24H26N4O/c1-28(2,3)35-27(34)32-16-14-31(15-17-32)19-21-11-13-33(20-21)26-29-12-10-25(30-26)24-9-8-22-6-4-5-7-23(22)18-24;1-29(24-9-3-2-4-10-24)18-20-14-16-30(19-20)26-27-15-13-25(28-26)23-12-11-21-7-5-6-8-22(21)17-23;29-23-7-3-4-13-27(23)16-18-11-14-28(17-18)24-25-12-10-22(26-24)21-9-8-19-5-1-2-6-20(19)15-21/h4-10,12,18,21H,11,13-17,19-20H2,1-3H3;5-8,11-13,15,17,20,24H,2-4,9-10,14,16,18-19H2,1H3;1-2,5-6,8-10,12,15,18H,3-4,7,11,13-14,16-17H2/t21-;20-;18-/m111/s1.
What are the key properties of tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one?
tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one has a molecular weight of 1260.69 g/mol, XLogP of 14.20, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperazine-1-carboxylate;N-methyl-N-[[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]cyclohexanamine;1-[[(3S)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]piperidin-2-one is sourced from PubChem (CID 87560253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).