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

C30H37N7O5 — CID 16679141

IUPAC(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)c2ccncc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C30H37N7O5/c1-4-35(5-2)29-32-20-25(37(6-3)27(38)22-13-15-31-16-14-22)26(34-29)33-24(28(39)40)19-21-9-11-23(12-10-21)42-30(41)36-17-7-8-18-36/h9-16,20,24H,4-8,17-19H2,1-3H3,(H,39,40)(H,32,33,34)/t24-/m0/s1
InChIKeyDINLZICZRDNPIY-DEOSSOPVSA-N
MW575.67 g/mol
LogP4.09
Rot. Bonds12

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

(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 16679141) has the molecular formula C30H37N7O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID16679141
Molecular FormulaC30H37N7O5
Molecular Weight575.67 g/mol
Exact Mass575.29
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)c2ccncc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C30H37N7O5/c1-4-35(5-2)29-32-20-25(37(6-3)27(38)22-13-15-31-16-14-22)26(34-29)33-24(28(39)40)19-21-9-11-23(12-10-21)42-30(41)36-17-7-8-18-36/h9-16,20,24H,4-8,17-19H2,1-3H3,(H,39,40)(H,32,33,34)/t24-/m0/s1
InChIKeyDINLZICZRDNPIY-DEOSSOPVSA-N
XLogP4.09
TPSA141.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 16679141) is (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)c2ccncc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is DINLZICZRDNPIY-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H37N7O5/c1-4-35(5-2)29-32-20-25(37(6-3)27(38)22-13-15-31-16-14-22)26(34-29)33-24(28(39)40)19-21-9-11-23(12-10-21)42-30(41)36-17-7-8-18-36/h9-16,20,24H,4-8,17-19H2,1-3H3,(H,39,40)(H,32,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 575.67 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 16679141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).