N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide

C29H36N10O2 — CID 25131424

IUPACN-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccnc(C(C)(C)C)c2)cc1Nc1ncnn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C29H36N10O2/c1-20-5-6-21(27(40)36-22-7-8-30-24(16-22)29(2,3)4)15-23(20)37-28-34-19-35-39(28)26-17-25(32-18-33-26)31-9-10-38-11-13-41-14-12-38/h5-8,15-19H,9-14H2,1-4H3,(H,30,36,40)(H,31,32,33)(H,34,35,37)
InChIKeyVVIFCMHRBKBZNH-UHFFFAOYSA-N
MW556.68 g/mol
LogP3.80
Rot. Bonds9

About N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide

N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide (PubChem CID 25131424) has the molecular formula C29H36N10O2 and a molecular weight of 556.68 g/mol. Its IUPAC name is N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide
PubChem CID25131424
Molecular FormulaC29H36N10O2
Molecular Weight556.68 g/mol
Exact Mass556.30
IUPAC NameN-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccnc(C(C)(C)C)c2)cc1Nc1ncnn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C29H36N10O2/c1-20-5-6-21(27(40)36-22-7-8-30-24(16-22)29(2,3)4)15-23(20)37-28-34-19-35-39(28)26-17-25(32-18-33-26)31-9-10-38-11-13-41-14-12-38/h5-8,15-19H,9-14H2,1-4H3,(H,30,36,40)(H,31,32,33)(H,34,35,37)
InChIKeyVVIFCMHRBKBZNH-UHFFFAOYSA-N
XLogP3.80
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide
CID 25132815
N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[3-(morpholin-4-ylmethyl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]benzamide
CID 68704058
4-methyl-N-[4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 25055976
5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide
CID 59173603
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]benzamide
CID 59173354
N-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-4-methylsulfonylbenzamide
CID 59173732
N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 88536138
N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
CID 59173673
3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
CID 59173470
4-methyl-3-N-[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]benzene-1,3-diamine
CID 67175089
N-(4-tert-butylphenyl)-6-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109344488
5-tert-butyl-N-[4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]pyridine-3-carboxamide
CID 59173301

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?
The IUPAC name of N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide (CID 25131424) is N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide.
What is the SMILES notation for N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?
The canonical SMILES for N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide is Cc1ccc(C(=O)Nc2ccnc(C(C)(C)C)c2)cc1Nc1ncnn1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?
The InChIKey is VVIFCMHRBKBZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O2/c1-20-5-6-21(27(40)36-22-7-8-30-24(16-22)29(2,3)4)15-23(20)37-28-34-19-35-39(28)26-17-25(32-18-33-26)31-9-10-38-11-13-41-14-12-38/h5-8,15-19H,9-14H2,1-4H3,(H,30,36,40)(H,31,32,33)(H,34,35,37).
What are the key properties of N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide?
N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide has a molecular weight of 556.68 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide is sourced from PubChem (CID 25131424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).