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

C34H45N11O2 — CID 59173301

IUPAC5-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
SMILESCc1ccc(NC(=O)c2cncc(C(C)(C)C)c2)cc1Nc1cc(CN2CCOCC2)nn1-c1cc(NN2CCN(C)CC2)ncn1
InChIInChI=1S/C34H45N11O2/c1-24-6-7-27(38-33(46)25-16-26(21-35-20-25)34(2,3)4)17-29(24)39-32-18-28(22-43-12-14-47-15-13-43)40-45(32)31-19-30(36-23-37-31)41-44-10-8-42(5)9-11-44/h6-7,16-21,23,39H,8-15,22H2,1-5H3,(H,38,46)(H,36,37,41)
InChIKeyXLJRGIDXWJLBFP-UHFFFAOYSA-N
MW639.81 g/mol
LogP4.07
Rot. Bonds9

About 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

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 (PubChem CID 59173301) has the molecular formula C34H45N11O2 and a molecular weight of 639.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID59173301
Molecular FormulaC34H45N11O2
Molecular Weight639.81 g/mol
Exact Mass639.38
IUPAC Name5-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
SMILESCc1ccc(NC(=O)c2cncc(C(C)(C)C)c2)cc1Nc1cc(CN2CCOCC2)nn1-c1cc(NN2CCN(C)CC2)ncn1
InChIInChI=1S/C34H45N11O2/c1-24-6-7-27(38-33(46)25-16-26(21-35-20-25)34(2,3)4)17-29(24)39-32-18-28(22-43-12-14-47-15-13-43)40-45(32)31-19-30(36-23-37-31)41-44-10-8-42(5)9-11-44/h6-7,16-21,23,39H,8-15,22H2,1-5H3,(H,38,46)(H,36,37,41)
InChIKeyXLJRGIDXWJLBFP-UHFFFAOYSA-N
XLogP4.07
TPSA128.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-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
2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide
CID 59173474
2-[2-(iodomethoxy)propan-2-yl]-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide
CID 67989282
3-amino-N-[3-(2-cyanopropan-2-yl)phenyl]-4-methylbenzamide;5-tert-butyl-N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-3-carboxamide;4-N-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine;propane
CID 143654140
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-(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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)c2cncc(C(C)(C)C)c2)cc1Nc1cc(CN2CCOCC2)nn1-c1cc(NN2CCN(C)CC2)ncn1.
What is the InChIKey of 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?
The InChIKey is XLJRGIDXWJLBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N11O2/c1-24-6-7-27(38-33(46)25-16-26(21-35-20-25)34(2,3)4)17-29(24)39-32-18-28(22-43-12-14-47-15-13-43)40-45(32)31-19-30(36-23-37-31)41-44-10-8-42(5)9-11-44/h6-7,16-21,23,39H,8-15,22H2,1-5H3,(H,38,46)(H,36,37,41).
What are the key properties of 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?
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 has a molecular weight of 639.81 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59173301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).