2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane

C39H46N8O — CID 145287769

IUPAC2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane
SMILESC1CCCCC1.CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ncccc5C(=O)NC5CC5)cc4)nc3N)cc2)CC1
InChIInChI=1S/C33H34N8O.C6H12/c1-40-17-19-41(20-18-40)22-24-4-9-25(10-5-24)29-21-36-33(39-31(29)34)38-27-11-6-23(7-12-27)8-15-30-28(3-2-16-35-30)32(42)37-26-13-14-26;1-2-4-6-5-3-1/h2-7,9-12,16,21,26H,13-14,17-20,22H2,1H3,(H,37,42)(H3,34,36,38,39);1-6H2
InChIKeyAKQOVJGTTCHWMJ-UHFFFAOYSA-N
MW642.85 g/mol
LogP6.24
Rot. Bonds7

About 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane

2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane (PubChem CID 145287769) has the molecular formula C39H46N8O and a molecular weight of 642.85 g/mol. Its IUPAC name is 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane.

Molecular Properties

Compound Name2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane
PubChem CID145287769
Molecular FormulaC39H46N8O
Molecular Weight642.85 g/mol
Exact Mass642.38
IUPAC Name2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane
SMILESC1CCCCC1.CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ncccc5C(=O)NC5CC5)cc4)nc3N)cc2)CC1
InChIInChI=1S/C33H34N8O.C6H12/c1-40-17-19-41(20-18-40)22-24-4-9-25(10-5-24)29-21-36-33(39-31(29)34)38-27-11-6-23(7-12-27)8-15-30-28(3-2-16-35-30)32(42)37-26-13-14-26;1-2-4-6-5-3-1/h2-7,9-12,16,21,26H,13-14,17-20,22H2,1H3,(H,37,42)(H3,34,36,38,39);1-6H2
InChIKeyAKQOVJGTTCHWMJ-UHFFFAOYSA-N
XLogP6.24
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane with MolForge

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Related Compounds

2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide
CID 145287770
2-[2-[4-[(4-amino-5-phenylpyrimidin-2-yl)amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide;cyclohexane;ethane
CID 145287713
N-[2-[2-[4-[[4-[(4-hydroxycyclohexyl)amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-4-pyridinyl]cyclohexanecarboxamide
CID 140928123
4-N-cyclopentyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4,5-triamine
CID 70648003
2-amino-N-(1-benzylpiperidin-4-yl)pyridine-3-carboxamide
CID 110451976
2-amino-N-[(4R)-4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]oxolan-3-yl]pyridine-3-carboxamide
CID 126654212
2-methyl-3-(4-methylphenyl)-N-[1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 118154870
2-amino-N-[(3R)-1-[[4-fluoro-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142325791
cyclohexanol;2-N-(4-fluorophenyl)-5-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 145287637
1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one
CID 147564739
2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(trifluoromethyl)phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
CID 126644281
4-(cyclobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide
CID 169088857

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane?
The IUPAC name of 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane (CID 145287769) is 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane.
What is the SMILES notation for 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane?
The canonical SMILES for 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane is C1CCCCC1.CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ncccc5C(=O)NC5CC5)cc4)nc3N)cc2)CC1.
What is the InChIKey of 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane?
The InChIKey is AKQOVJGTTCHWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O.C6H12/c1-40-17-19-41(20-18-40)22-24-4-9-25(10-5-24)29-21-36-33(39-31(29)34)38-27-11-6-23(7-12-27)8-15-30-28(3-2-16-35-30)32(42)37-26-13-14-26;1-2-4-6-5-3-1/h2-7,9-12,16,21,26H,13-14,17-20,22H2,1H3,(H,37,42)(H3,34,36,38,39);1-6H2.
What are the key properties of 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane?
2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane has a molecular weight of 642.85 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide;cyclohexane is sourced from PubChem (CID 145287769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).