N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide

C29H36N6O2 — CID 169158059

IUPACN-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)Nc2cccc3cnc(Nc4ccc(N5CCN(C6CC6)CC5)cc4)nc23)CC1
InChIInChI=1S/C29H36N6O2/c1-37-25-13-5-20(6-14-25)28(36)32-26-4-2-3-21-19-30-29(33-27(21)26)31-22-7-9-23(10-8-22)34-15-17-35(18-16-34)24-11-12-24/h2-4,7-10,19-20,24-25H,5-6,11-18H2,1H3,(H,32,36)(H,30,31,33)
InChIKeyPATBEBITVIPRBD-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.80
Rot. Bonds7

About N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide

N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 169158059) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide
PubChem CID169158059
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC NameN-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)Nc2cccc3cnc(Nc4ccc(N5CCN(C6CC6)CC5)cc4)nc23)CC1
InChIInChI=1S/C29H36N6O2/c1-37-25-13-5-20(6-14-25)28(36)32-26-4-2-3-21-19-30-29(33-27(21)26)31-22-7-9-23(10-8-22)34-15-17-35(18-16-34)24-11-12-24/h2-4,7-10,19-20,24-25H,5-6,11-18H2,1H3,(H,32,36)(H,30,31,33)
InChIKeyPATBEBITVIPRBD-UHFFFAOYSA-N
XLogP4.80
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]oxycyclohexyl]acetamide
CID 169158157
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide
CID 169085575
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
2-(methylamino)-6-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzaldehyde
CID 138463164
N-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]cyclopropanecarboxamide
CID 97427532
7-(2-chloro-6-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[3,4-d]pyrimidin-8-one
CID 169085677
1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 141466474
N-(4-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101585
methyl 4-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]cyclohexyl]cyclohexane-1-carboxylate
CID 175947225
2-(4-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109269659
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109268626

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide (CID 169158059) is N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)Nc2cccc3cnc(Nc4ccc(N5CCN(C6CC6)CC5)cc4)nc23)CC1.
What is the InChIKey of N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide?
The InChIKey is PATBEBITVIPRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-37-25-13-5-20(6-14-25)28(36)32-26-4-2-3-21-19-30-29(33-27(21)26)31-22-7-9-23(10-8-22)34-15-17-35(18-16-34)24-11-12-24/h2-4,7-10,19-20,24-25H,5-6,11-18H2,1H3,(H,32,36)(H,30,31,33).
What are the key properties of N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide?
N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]quinazolin-8-yl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 169158059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).