2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide

C26H30FN5O2 — CID 71528941

IUPAC2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@H](C)C4CC4)nc3c2)[C@H]2CCCN2)cc1F
InChIInChI=1S/C26H30FN5O2/c1-15(16-5-6-16)30-26-29-14-19-8-7-18(13-22(19)31-26)25(33)32-24(21-4-3-11-28-21)17-9-10-23(34-2)20(27)12-17/h7-10,12-16,21,24,28H,3-6,11H2,1-2H3,(H,32,33)(H,29,30,31)/t15-,21-,24+/m1/s1
InChIKeyKLXOIEADLOCBLO-FVFQAYNVSA-N
MW463.56 g/mol
LogP4.21
Rot. Bonds8

About 2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide

2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide (PubChem CID 71528941) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide
PubChem CID71528941
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@H](C)C4CC4)nc3c2)[C@H]2CCCN2)cc1F
InChIInChI=1S/C26H30FN5O2/c1-15(16-5-6-16)30-26-29-14-19-8-7-18(13-22(19)31-26)25(33)32-24(21-4-3-11-28-21)17-9-10-23(34-2)20(27)12-17/h7-10,12-16,21,24,28H,3-6,11H2,1-2H3,(H,32,33)(H,29,30,31)/t15-,21-,24+/m1/s1
InChIKeyKLXOIEADLOCBLO-FVFQAYNVSA-N
XLogP4.21
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1R)-1-cyclopropylethyl]amino]quinazoline-7-carboxamide
CID 144524423
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 78046397
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 71247446
N-[(3-fluoro-4-methoxyphenyl)-(3-hydroxycyclobutyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
CID 91769864
3-(cyclopentylsulfamoyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 46530018
(2R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 103794212
3-hydroxy-4-methoxy-N-(1-piperidin-2-ylethyl)benzamide
CID 79726061
(R)-(3-fluoro-4-methoxyphenyl)-[(2S)-pyrrolidin-2-yl]methanamine
CID 95446450
4-fluoro-3-methoxy-N-(1-piperidin-4-ylethyl)benzamide
CID 81283731
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide
CID 147374846
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 39968315
5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide
CID 71247484

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide?
The IUPAC name of 2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide (CID 71528941) is 2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide?
The canonical SMILES for 2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@H](C)C4CC4)nc3c2)[C@H]2CCCN2)cc1F.
What is the InChIKey of 2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide?
The InChIKey is KLXOIEADLOCBLO-FVFQAYNVSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-15(16-5-6-16)30-26-29-14-19-8-7-18(13-22(19)31-26)25(33)32-24(21-4-3-11-28-21)17-9-10-23(34-2)20(27)12-17/h7-10,12-16,21,24,28H,3-6,11H2,1-2H3,(H,32,33)(H,29,30,31)/t15-,21-,24+/m1/s1.
What are the key properties of 2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide?
2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-cyclopropylethyl]amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 71528941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).