4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide

C29H30FN9O — CID 155753745

IUPAC4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide
SMILESCc1cc(N(c2nc(C3CCC(C(N)=O)CC3)nc3ccccc23)[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)n[nH]1
InChIInChI=1S/C29H30FN9O/c1-17-13-26(37-36-17)39(18(2)21-11-12-25(32-14-21)38-16-22(30)15-33-38)29-23-5-3-4-6-24(23)34-28(35-29)20-9-7-19(8-10-20)27(31)40/h3-6,11-16,18-20H,7-10H2,1-2H3,(H2,31,40)(H,36,37)/t18-,19?,20?/m0/s1
InChIKeySGEMXRCTDKXZPN-HDYDNRTBSA-N
MW539.62 g/mol
LogP5.04
Rot. Bonds7

About 4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide

4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide (PubChem CID 155753745) has the molecular formula C29H30FN9O and a molecular weight of 539.62 g/mol. Its IUPAC name is 4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide
PubChem CID155753745
Molecular FormulaC29H30FN9O
Molecular Weight539.62 g/mol
Exact Mass539.26
IUPAC Name4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide
SMILESCc1cc(N(c2nc(C3CCC(C(N)=O)CC3)nc3ccccc23)[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)n[nH]1
InChIInChI=1S/C29H30FN9O/c1-17-13-26(37-36-17)39(18(2)21-11-12-25(32-14-21)38-16-22(30)15-33-38)29-23-5-3-4-6-24(23)34-28(35-29)20-9-7-19(8-10-20)27(31)40/h3-6,11-16,18-20H,7-10H2,1-2H3,(H2,31,40)(H,36,37)/t18-,19?,20?/m0/s1
InChIKeySGEMXRCTDKXZPN-HDYDNRTBSA-N
XLogP5.04
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
2-Fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137634498
2-Fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137639212
4-[3-[1-[5,7-Difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzamide
CID 137657796
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177021
2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azaspiro[5.5]undecan-1-one
CID 155177171
N-[2-phenyl-4-(1H-pyrazol-5-ylamino)quinazolin-7-yl]propanamide
CID 44820629
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
CID 162540425
N-(5-methyl-1H-pyrazol-3-yl)-2-(pyridin-4-yl)quinazolin-4-amine
CID 9901007
4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(pyridin-3-ylmethyl)quinazoline-2,4-diamine
CID 9945436
N-(1-{4-[1-(3-Fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl}-piperidin-4-yl)-acetamide
CID 22390556
1-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-4-carboxamide
CID 44430030

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide (CID 155753745) is 4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide is Cc1cc(N(c2nc(C3CCC(C(N)=O)CC3)nc3ccccc23)[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)n[nH]1.
What is the InChIKey of 4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide?
The InChIKey is SGEMXRCTDKXZPN-HDYDNRTBSA-N. The full InChI is InChI=1S/C29H30FN9O/c1-17-13-26(37-36-17)39(18(2)21-11-12-25(32-14-21)38-16-22(30)15-33-38)29-23-5-3-4-6-24(23)34-28(35-29)20-9-7-19(8-10-20)27(31)40/h3-6,11-16,18-20H,7-10H2,1-2H3,(H2,31,40)(H,36,37)/t18-,19?,20?/m0/s1.
What are the key properties of 4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide?
4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155753745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).