3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide

C29H26N6O — CID 58172761

IUPAC3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide
SMILES[2H]c1nc(Nc2cc(C(=O)Nc3cc(C)cc(-n4ccc(C)c4)c3)ccc2C)nc(-c2cccnc2)c1[2H]
InChIInChI=1S/C29H26N6O/c1-19-9-12-35(18-19)25-14-20(2)13-24(16-25)32-28(36)22-7-6-21(3)27(15-22)34-29-31-11-8-26(33-29)23-5-4-10-30-17-23/h4-18H,1-3H3,(H,32,36)(H,31,33,34)/i8D,11D
InChIKeyXILUVNTTYYPCCU-QTAFZVHSSA-N
MW476.58 g/mol
LogP6.25
Rot. Bonds6

About 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide

3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide (PubChem CID 58172761) has the molecular formula C29H26N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide
PubChem CID58172761
Molecular FormulaC29H26N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide
SMILES[2H]c1nc(Nc2cc(C(=O)Nc3cc(C)cc(-n4ccc(C)c4)c3)ccc2C)nc(-c2cccnc2)c1[2H]
InChIInChI=1S/C29H26N6O/c1-19-9-12-35(18-19)25-14-20(2)13-24(16-25)32-28(36)22-7-6-21(3)27(15-22)34-29-31-11-8-26(33-29)23-5-4-10-30-17-23/h4-18H,1-3H3,(H,32,36)(H,31,33,34)/i8D,11D
InChIKeyXILUVNTTYYPCCU-QTAFZVHSSA-N
XLogP6.25
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide?
The IUPAC name of 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide (CID 58172761) is 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide?
The canonical SMILES for 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide is [2H]c1nc(Nc2cc(C(=O)Nc3cc(C)cc(-n4ccc(C)c4)c3)ccc2C)nc(-c2cccnc2)c1[2H].
What is the InChIKey of 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide?
The InChIKey is XILUVNTTYYPCCU-QTAFZVHSSA-N. The full InChI is InChI=1S/C29H26N6O/c1-19-9-12-35(18-19)25-14-20(2)13-24(16-25)32-28(36)22-7-6-21(3)27(15-22)34-29-31-11-8-26(33-29)23-5-4-10-30-17-23/h4-18H,1-3H3,(H,32,36)(H,31,33,34)/i8D,11D.
What are the key properties of 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide?
3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide has a molecular weight of 476.58 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide is sourced from PubChem (CID 58172761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).