5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide

C35H46N10O2 — CID 46839330

IUPAC5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide
SMILESCNc1cc(-n2nc(C(=O)NCCN3C(C)CCCC3C)cc2Nc2cc(NC(=O)c3cncc(C(C)(C)C)c3)ccc2C)ncn1
InChIInChI=1S/C35H46N10O2/c1-22-11-12-27(41-33(46)25-15-26(20-37-19-25)35(4,5)6)16-28(22)42-32-17-29(43-45(32)31-18-30(36-7)39-21-40-31)34(47)38-13-14-44-23(2)9-8-10-24(44)3/h11-12,15-21,23-24,42H,8-10,13-14H2,1-7H3,(H,38,47)(H,41,46)(H,36,39,40)
InChIKeyLNAHUAHKCHSIKW-UHFFFAOYSA-N
MW638.82 g/mol
LogP5.69
Rot. Bonds10

About 5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide

5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide (PubChem CID 46839330) has the molecular formula C35H46N10O2 and a molecular weight of 638.82 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide
PubChem CID46839330
Molecular FormulaC35H46N10O2
Molecular Weight638.82 g/mol
Exact Mass638.38
IUPAC Name5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide
SMILESCNc1cc(-n2nc(C(=O)NCCN3C(C)CCCC3C)cc2Nc2cc(NC(=O)c3cncc(C(C)(C)C)c3)ccc2C)ncn1
InChIInChI=1S/C35H46N10O2/c1-22-11-12-27(41-33(46)25-15-26(20-37-19-25)35(4,5)6)16-28(22)42-32-17-29(43-45(32)31-18-30(36-7)39-21-40-31)34(47)38-13-14-44-23(2)9-8-10-24(44)3/h11-12,15-21,23-24,42H,8-10,13-14H2,1-7H3,(H,38,47)(H,41,46)(H,36,39,40)
InChIKeyLNAHUAHKCHSIKW-UHFFFAOYSA-N
XLogP5.69
TPSA141.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide (CID 46839330) is 5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide is CNc1cc(-n2nc(C(=O)NCCN3C(C)CCCC3C)cc2Nc2cc(NC(=O)c3cncc(C(C)(C)C)c3)ccc2C)ncn1.
What is the InChIKey of 5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide?
The InChIKey is LNAHUAHKCHSIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N10O2/c1-22-11-12-27(41-33(46)25-15-26(20-37-19-25)35(4,5)6)16-28(22)42-32-17-29(43-45(32)31-18-30(36-7)39-21-40-31)34(47)38-13-14-44-23(2)9-8-10-24(44)3/h11-12,15-21,23-24,42H,8-10,13-14H2,1-7H3,(H,38,47)(H,41,46)(H,36,39,40).
What are the key properties of 5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide?
5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide has a molecular weight of 638.82 g/mol, XLogP of 5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-[[3-[2-(2,6-dimethylpiperidin-1-yl)ethylcarbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 46839330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).