(2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

C29H35ClN6O6S — CID 10484148

IUPAC(2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C29H35ClN6O6S/c1-4-35(5-2)28-31-19-25(34(3)43(40,41)23-14-10-21(30)11-15-23)26(33-28)32-24(27(37)38)18-20-8-12-22(13-9-20)42-29(39)36-16-6-7-17-36/h8-15,19,24H,4-7,16-18H2,1-3H3,(H,37,38)(H,31,32,33)/t24-/m0/s1
InChIKeyKVRKLJMDOXHWKG-DEOSSOPVSA-N
MW631.16 g/mol
LogP4.50
Rot. Bonds12

About (2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

(2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 10484148) has the molecular formula C29H35ClN6O6S and a molecular weight of 631.16 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID10484148
Molecular FormulaC29H35ClN6O6S
Molecular Weight631.16 g/mol
Exact Mass630.20
IUPAC Name(2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C29H35ClN6O6S/c1-4-35(5-2)28-31-19-25(34(3)43(40,41)23-14-10-21(30)11-15-23)26(33-28)32-24(27(37)38)18-20-8-12-22(13-9-20)42-29(39)36-16-6-7-17-36/h8-15,19,24H,4-7,16-18H2,1-3H3,(H,37,38)(H,31,32,33)/t24-/m0/s1
InChIKeyKVRKLJMDOXHWKG-DEOSSOPVSA-N
XLogP4.50
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.16
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 10484148) is (2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(C)S(=O)(=O)c2ccc(Cl)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is KVRKLJMDOXHWKG-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35ClN6O6S/c1-4-35(5-2)28-31-19-25(34(3)43(40,41)23-14-10-21(30)11-15-23)26(33-28)32-24(27(37)38)18-20-8-12-22(13-9-20)42-29(39)36-16-6-7-17-36/h8-15,19,24H,4-7,16-18H2,1-3H3,(H,37,38)(H,31,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 631.16 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(4-chlorophenyl)sulfonyl-methylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10484148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).