1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C76H80N16O8 — CID 157123801

IUPAC1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(N(C)c3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(O)c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C26H28N6O2.C25H27N5O3.C25H25N5O3/c1-3-22(33)32-15-7-8-19(16-32)30-26-23(25(27)28-17-29-26)24(34)18-11-13-21(14-12-18)31(2)20-9-5-4-6-10-20;2*1-2-21(31)30-14-6-7-18(15-30)29-25-22(24(26)27-16-28-25)23(32)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h3-6,9-14,17,19H,1,7-8,15-16H2,2H3,(H3,27,28,29,30);2-5,8-13,16,18,23,32H,1,6-7,14-15H2,(H3,26,27,28,29);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,26,27,28,29)/t19-;18-,23?;18-/m111/s1
InChIKeyAIHAPQPAHRVZQL-BXBVZPQXSA-N
MW1345.58 g/mol
LogP10.84
Rot. Bonds21

About 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 157123801) has the molecular formula C76H80N16O8 and a molecular weight of 1345.58 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID157123801
Molecular FormulaC76H80N16O8
Molecular Weight1345.58 g/mol
Exact Mass1344.63
IUPAC Name1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(N(C)c3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(O)c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C26H28N6O2.C25H27N5O3.C25H25N5O3/c1-3-22(33)32-15-7-8-19(16-32)30-26-23(25(27)28-17-29-26)24(34)18-11-13-21(14-12-18)31(2)20-9-5-4-6-10-20;2*1-2-21(31)30-14-6-7-18(15-30)29-25-22(24(26)27-16-28-25)23(32)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h3-6,9-14,17,19H,1,7-8,15-16H2,2H3,(H3,27,28,29,30);2-5,8-13,16,18,23,32H,1,6-7,14-15H2,(H3,26,27,28,29);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,26,27,28,29)/t19-;18-,23?;18-/m111/s1
InChIKeyAIHAPQPAHRVZQL-BXBVZPQXSA-N
XLogP10.84
TPSA328.49 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001345.58
LogP ≤ 510.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 143651368
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
CID 144509700
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 152628745
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
N-[4-amino-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-5-yl]-N-(4-fluorophenyl)formamide
CID 141486974
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
CID 144509527
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 157123801) is 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(N(C)c3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(O)c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AIHAPQPAHRVZQL-BXBVZPQXSA-N. The full InChI is InChI=1S/C26H28N6O2.C25H27N5O3.C25H25N5O3/c1-3-22(33)32-15-7-8-19(16-32)30-26-23(25(27)28-17-29-26)24(34)18-11-13-21(14-12-18)31(2)20-9-5-4-6-10-20;2*1-2-21(31)30-14-6-7-18(15-30)29-25-22(24(26)27-16-28-25)23(32)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h3-6,9-14,17,19H,1,7-8,15-16H2,2H3,(H3,27,28,29,30);2-5,8-13,16,18,23,32H,1,6-7,14-15H2,(H3,26,27,28,29);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,26,27,28,29)/t19-;18-,23?;18-/m111/s1.
What are the key properties of 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1345.58 g/mol, XLogP of 10.84, 21 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-amino-5-[hydroxy-(4-phenoxyphenyl)methyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-[4-(N-methylanilino)benzoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157123801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).