N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide

C29H36N6O3 — CID 22498918

IUPACN-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide
SMILESCOc1cc(CNc2ncccc2C(=O)Nc2ccc(C(C)(C)C)c(NC(=O)CN3CCCC3)c2)ccn1
InChIInChI=1S/C29H36N6O3/c1-29(2,3)23-10-9-21(17-24(23)34-25(36)19-35-14-5-6-15-35)33-28(37)22-8-7-12-31-27(22)32-18-20-11-13-30-26(16-20)38-4/h7-13,16-17H,5-6,14-15,18-19H2,1-4H3,(H,31,32)(H,33,37)(H,34,36)
InChIKeyWIWRQLYCAHCIME-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.68
Rot. Bonds9

About N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide

N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide (PubChem CID 22498918) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide
PubChem CID22498918
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC NameN-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide
SMILESCOc1cc(CNc2ncccc2C(=O)Nc2ccc(C(C)(C)C)c(NC(=O)CN3CCCC3)c2)ccn1
InChIInChI=1S/C29H36N6O3/c1-29(2,3)23-10-9-21(17-24(23)34-25(36)19-35-14-5-6-15-35)33-28(37)22-8-7-12-31-27(22)32-18-20-11-13-30-26(16-20)38-4/h7-13,16-17H,5-6,14-15,18-19H2,1-4H3,(H,31,32)(H,33,37)(H,34,36)
InChIKeyWIWRQLYCAHCIME-UHFFFAOYSA-N
XLogP4.68
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-tert-butylphenyl)-2-[[2-(2-morpholin-4-ylethoxy)-4-pyridinyl]methylamino]pyridine-3-carboxamide
CID 22249419
methyl 2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxylate
CID 60724684
N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959100
tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 22249195
N-(4,4-dimethyl-2,3-dihydro-1H-quinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498856
2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-[[(2S)-oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide;2-[(2-methoxy-4-pyridinyl)methylamino]-N-[3-[[(2R)-oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 158690472
N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959098
N-[3,3-dimethyl-1-(pyrrolidin-1-ylmethyl)-2H-indol-6-yl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10456774
N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498869
N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 21045409
2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
CID 22249252
N-[4-tert-butyl-3-[[2-(dimethylamino)acetyl]amino]phenyl]-2-fluoropyridine-3-carboxamide
CID 69260763

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide (CID 22498918) is N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide is COc1cc(CNc2ncccc2C(=O)Nc2ccc(C(C)(C)C)c(NC(=O)CN3CCCC3)c2)ccn1.
What is the InChIKey of N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide?
The InChIKey is WIWRQLYCAHCIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-29(2,3)23-10-9-21(17-24(23)34-25(36)19-35-14-5-6-15-35)33-28(37)22-8-7-12-31-27(22)32-18-20-11-13-30-26(16-20)38-4/h7-13,16-17H,5-6,14-15,18-19H2,1-4H3,(H,31,32)(H,33,37)(H,34,36).
What are the key properties of N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide?
N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 22498918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).