4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C28H33N8OP — CID 139457406

IUPAC4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCOP(C)N(C)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)n3ccnc23)cn1
InChIInChI=1S/C28H33N8OP/c1-33(2)23-12-15-35(16-13-23)28-32-26(21-8-6-20(18-29)7-9-21)25(27-30-14-17-36(27)28)22-10-11-24(31-19-22)34(3)38(5)37-4/h6-11,14,17,19,23H,12-13,15-16H2,1-5H3
InChIKeySCNIUKSLBFXBKS-UHFFFAOYSA-N
MW528.60 g/mol
LogP4.88
Rot. Bonds7

About 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139457406) has the molecular formula C28H33N8OP and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID139457406
Molecular FormulaC28H33N8OP
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCOP(C)N(C)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)n3ccnc23)cn1
InChIInChI=1S/C28H33N8OP/c1-33(2)23-12-15-35(16-13-23)28-32-26(21-8-6-20(18-29)7-9-21)25(27-30-14-17-36(27)28)22-10-11-24(31-19-22)34(3)38(5)37-4/h6-11,14,17,19,23H,12-13,15-16H2,1-5H3
InChIKeySCNIUKSLBFXBKS-UHFFFAOYSA-N
XLogP4.88
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 139457406) is 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is COP(C)N(C)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)n3ccnc23)cn1.
What is the InChIKey of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is SCNIUKSLBFXBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N8OP/c1-33(2)23-12-15-35(16-13-23)28-32-26(21-8-6-20(18-29)7-9-21)25(27-30-14-17-36(27)28)22-10-11-24(31-19-22)34(3)38(5)37-4/h6-11,14,17,19,23H,12-13,15-16H2,1-5H3.
What are the key properties of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 528.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139457406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).