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

C32H41N9O2 — CID 68704058

IUPACN-(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
SMILESCc1ccc(C(=O)Nc2ccnc(C(C)(C)C)c2)cc1Nc1cc(CN2CCOCC2)nn1-c1cc(NC(C)C)ncn1
InChIInChI=1S/C32H41N9O2/c1-21(2)36-28-18-29(35-20-34-28)41-30(17-25(39-41)19-40-11-13-43-14-12-40)38-26-15-23(8-7-22(26)3)31(42)37-24-9-10-33-27(16-24)32(4,5)6/h7-10,15-18,20-21,38H,11-14,19H2,1-6H3,(H,33,37,42)(H,34,35,36)
InChIKeyRNWAWQHBZXZUPU-UHFFFAOYSA-N
MW583.74 g/mol
LogP5.31
Rot. Bonds9

About 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

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 (PubChem CID 68704058) has the molecular formula C32H41N9O2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID68704058
Molecular FormulaC32H41N9O2
Molecular Weight583.74 g/mol
Exact Mass583.34
IUPAC NameN-(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
SMILESCc1ccc(C(=O)Nc2ccnc(C(C)(C)C)c2)cc1Nc1cc(CN2CCOCC2)nn1-c1cc(NC(C)C)ncn1
InChIInChI=1S/C32H41N9O2/c1-21(2)36-28-18-29(35-20-34-28)41-30(17-25(39-41)19-40-11-13-43-14-12-40)38-26-15-23(8-7-22(26)3)31(42)37-24-9-10-33-27(16-24)32(4,5)6/h7-10,15-18,20-21,38H,11-14,19H2,1-6H3,(H,33,37,42)(H,34,35,36)
InChIKeyRNWAWQHBZXZUPU-UHFFFAOYSA-N
XLogP5.31
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 68701861
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
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
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
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
N-[3-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
CID 71102657
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
5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide
CID 68703697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)Nc2ccnc(C(C)(C)C)c2)cc1Nc1cc(CN2CCOCC2)nn1-c1cc(NC(C)C)ncn1.
What is the InChIKey of 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?
The InChIKey is RNWAWQHBZXZUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O2/c1-21(2)36-28-18-29(35-20-34-28)41-30(17-25(39-41)19-40-11-13-43-14-12-40)38-26-15-23(8-7-22(26)3)31(42)37-24-9-10-33-27(16-24)32(4,5)6/h7-10,15-18,20-21,38H,11-14,19H2,1-6H3,(H,33,37,42)(H,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 583.74 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68704058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).