N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide

C31H39N7O3 — CID 134131668

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3cnc(N4CCNCC4)nc3)cc3c2C(C)CN3C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C31H39N7O3/c1-19-12-21(3)36-30(40)26(19)17-33-29(39)25-13-22(23-15-34-31(35-16-23)37-8-6-32-7-9-37)14-27-28(25)20(2)18-38(27)24-4-10-41-11-5-24/h12-16,20,24,32H,4-11,17-18H2,1-3H3,(H,33,39)(H,36,40)
InChIKeyYPAORUYRBZFOFV-UHFFFAOYSA-N
MW557.70 g/mol
LogP2.89
Rot. Bonds6

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide (PubChem CID 134131668) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide
PubChem CID134131668
Molecular FormulaC31H39N7O3
Molecular Weight557.70 g/mol
Exact Mass557.31
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3cnc(N4CCNCC4)nc3)cc3c2C(C)CN3C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C31H39N7O3/c1-19-12-21(3)36-30(40)26(19)17-33-29(39)25-13-22(23-15-34-31(35-16-23)37-8-6-32-7-9-37)14-27-28(25)20(2)18-38(27)24-4-10-41-11-5-24/h12-16,20,24,32H,4-11,17-18H2,1-3H3,(H,33,39)(H,36,40)
InChIKeyYPAORUYRBZFOFV-UHFFFAOYSA-N
XLogP2.89
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide (CID 134131668) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3cnc(N4CCNCC4)nc3)cc3c2C(C)CN3C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide?
The InChIKey is YPAORUYRBZFOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-19-12-21(3)36-30(40)26(19)17-33-29(39)25-13-22(23-15-34-31(35-16-23)37-8-6-32-7-9-37)14-27-28(25)20(2)18-38(27)24-4-10-41-11-5-24/h12-16,20,24,32H,4-11,17-18H2,1-3H3,(H,33,39)(H,36,40).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-1-(oxan-4-yl)-6-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 134131668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).