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

C31H37ClN6O5 — CID 16679041

IUPAC(2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)c2ccc(Cl)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C31H37ClN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)22-11-13-23(32)14-12-22)27(35-30)34-25(29(40)41)19-21-9-15-24(16-10-21)43-31(42)37-17-7-8-18-37/h9-16,20,25H,4-8,17-19H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1
InChIKeySJZZEDHRXXTJHR-VWLOTQADSA-N
MW609.13 g/mol
LogP5.35
Rot. Bonds12

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

(2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16679041) has the molecular formula C31H37ClN6O5 and a molecular weight of 609.13 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID16679041
Molecular FormulaC31H37ClN6O5
Molecular Weight609.13 g/mol
Exact Mass608.25
IUPAC Name(2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)c2ccc(Cl)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C31H37ClN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)22-11-13-23(32)14-12-22)27(35-30)34-25(29(40)41)19-21-9-15-24(16-10-21)43-31(42)37-17-7-8-18-37/h9-16,20,25H,4-8,17-19H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1
InChIKeySJZZEDHRXXTJHR-VWLOTQADSA-N
XLogP5.35
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.13
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16679041) is (2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=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-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is SJZZEDHRXXTJHR-VWLOTQADSA-N. The full InChI is InChI=1S/C31H37ClN6O5/c1-4-36(5-2)30-33-20-26(38(6-3)28(39)22-11-13-23(32)14-12-22)27(35-30)34-25(29(40)41)19-21-9-15-24(16-10-21)43-31(42)37-17-7-8-18-37/h9-16,20,25H,4-8,17-19H2,1-3H3,(H,40,41)(H,33,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 609.13 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16679041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).