N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C25H28ClN6O3+ — CID 144524417

IUPACN-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOC1CC=C([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)C2=C[NH2+]N=C2)C=C1Cl
InChIInChI=1S/C25H27ClN6O3/c1-34-22-5-4-15(10-20(22)26)23(18-13-28-29-14-18)32-24(33)16-2-3-17-12-27-25(31-21(17)11-16)30-19-6-8-35-9-7-19/h2-4,10-14,19,22-23H,5-9H2,1H3,(H,28,29)(H,32,33)(H,27,30,31)/p+1/t22?,23-/m0/s1
InChIKeyIMLSLIGXWFLQHP-WCSIJFPASA-O
MW495.99 g/mol
LogP2.23
Rot. Bonds7

About N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 144524417) has the molecular formula C25H28ClN6O3+ and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID144524417
Molecular FormulaC25H28ClN6O3+
Molecular Weight495.99 g/mol
Exact Mass495.19
IUPAC NameN-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOC1CC=C([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)C2=C[NH2+]N=C2)C=C1Cl
InChIInChI=1S/C25H27ClN6O3/c1-34-22-5-4-15(10-20(22)26)23(18-13-28-29-14-18)32-24(33)16-2-3-17-12-27-25(31-21(17)11-16)30-19-6-8-35-9-7-19/h2-4,10-14,19,22-23H,5-9H2,1H3,(H,28,29)(H,32,33)(H,27,30,31)/p+1/t22?,23-/m0/s1
InChIKeyIMLSLIGXWFLQHP-WCSIJFPASA-O
XLogP2.23
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide with MolForge

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Related Compounds

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71528855
7-(1-aminoethenyl)-N-(oxan-4-yl)quinazolin-2-amine
CID 89403812
2-(cyclopentylamino)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide
CID 58082418
2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide
CID 58082378
2-(cyclopentylamino)-N-[(2S)-1-hydroxypentan-2-yl]quinazoline-7-carboxamide
CID 58082625
N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2-(cyclopentylamino)quinazoline-7-carboxamide
CID 58082314
2-(cyclohexylamino)-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)quinazoline-7-carboxamide
CID 143569798
N-(oxan-4-yl)quinazolin-2-amine
CID 114788886
2-[(4-hydroxycyclohexyl)amino]-N-(2-propan-2-ylpyrimidin-5-yl)quinazoline-7-carboxamide
CID 58082291
N-[(4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
CID 123198215
7-[1-[[(S)-(4-chloro-3-fluorophenyl)-[(2R,5R)-5-methylpyrrolidin-2-yl]methyl]amino]ethenyl]-N-(oxan-4-yl)quinazolin-2-amine
CID 118370180
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 144524417) is N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COC1CC=C([C@H](NC(=O)c2ccc3cnc(NC4CCOCC4)nc3c2)C2=C[NH2+]N=C2)C=C1Cl.
What is the InChIKey of N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is IMLSLIGXWFLQHP-WCSIJFPASA-O. The full InChI is InChI=1S/C25H27ClN6O3/c1-34-22-5-4-15(10-20(22)26)23(18-13-28-29-14-18)32-24(33)16-2-3-17-12-27-25(31-21(17)11-16)30-19-6-8-35-9-7-19/h2-4,10-14,19,22-23H,5-9H2,1H3,(H,28,29)(H,32,33)(H,27,30,31)/p+1/t22?,23-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-4-methoxycyclohexa-1,5-dien-1-yl)-(1H-pyrazol-1-ium-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 144524417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).