(2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid

C25H25Cl2N5O5 — CID 138731777

IUPAC(2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4C[C@@H](C(=O)N5CCC5)N(C(=O)O)C4)ncc3c2)c1Cl
InChIInChI=1S/C25H25Cl2N5O5/c1-36-18-10-19(37-2)22(27)20(21(18)26)13-4-5-16-14(8-13)11-28-24(30-16)29-15-9-17(32(12-15)25(34)35)23(33)31-6-3-7-31/h4-5,8,10-11,15,17H,3,6-7,9,12H2,1-2H3,(H,34,35)(H,28,29,30)/t15-,17-/m0/s1
InChIKeyRWOCBWPWUYDDHC-RDJZCZTQSA-N
MW546.41 g/mol
LogP4.39
Rot. Bonds6

About (2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid

(2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 138731777) has the molecular formula C25H25Cl2N5O5 and a molecular weight of 546.41 g/mol. Its IUPAC name is (2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID138731777
Molecular FormulaC25H25Cl2N5O5
Molecular Weight546.41 g/mol
Exact Mass545.12
IUPAC Name(2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4C[C@@H](C(=O)N5CCC5)N(C(=O)O)C4)ncc3c2)c1Cl
InChIInChI=1S/C25H25Cl2N5O5/c1-36-18-10-19(37-2)22(27)20(21(18)26)13-4-5-16-14(8-13)11-28-24(30-16)29-15-9-17(32(12-15)25(34)35)23(33)31-6-3-7-31/h4-5,8,10-11,15,17H,3,6-7,9,12H2,1-2H3,(H,34,35)(H,28,29,30)/t15-,17-/m0/s1
InChIKeyRWOCBWPWUYDDHC-RDJZCZTQSA-N
XLogP4.39
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.41
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 138731772
1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one
CID 146532669
1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 134321696
N-[[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
CID 134321727
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175082543
tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134321684
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
CID 134321604
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(methylaminomethyl)-1-prop-2-enimidoylpyrrolidin-3-yl]quinazolin-2-amine
CID 134321637
tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 159447577
1-[4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)quinazolin-2-yl]amino]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 142295711
[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036245
[(3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036249

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid (CID 138731777) is (2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid is COc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4C[C@@H](C(=O)N5CCC5)N(C(=O)O)C4)ncc3c2)c1Cl.
What is the InChIKey of (2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is RWOCBWPWUYDDHC-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H25Cl2N5O5/c1-36-18-10-19(37-2)22(27)20(21(18)26)13-4-5-16-14(8-13)11-28-24(30-16)29-15-9-17(32(12-15)25(34)35)23(33)31-6-3-7-31/h4-5,8,10-11,15,17H,3,6-7,9,12H2,1-2H3,(H,34,35)(H,28,29,30)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid?
(2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 546.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138731777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).