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

C29H37N7O4 — CID 71727977

IUPAC(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)c2cccnc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C29H37N7O4/c1-4-34(5-2)28-31-20-25(36(6-3)22-10-9-15-30-19-22)26(33-28)32-24(27(37)38)18-21-11-13-23(14-12-21)40-29(39)35-16-7-8-17-35/h9-15,19-20,24H,4-8,16-18H2,1-3H3,(H,37,38)(H,31,32,33)/t24-/m0/s1
InChIKeyXZFJCAFPBMJEOX-DEOSSOPVSA-N
MW547.66 g/mol
LogP4.58
Rot. Bonds12

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

(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 71727977) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID71727977
Molecular FormulaC29H37N7O4
Molecular Weight547.66 g/mol
Exact Mass547.29
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)c2cccnc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C29H37N7O4/c1-4-34(5-2)28-31-20-25(36(6-3)22-10-9-15-30-19-22)26(33-28)32-24(27(37)38)18-21-11-13-23(14-12-21)40-29(39)35-16-7-8-17-35/h9-15,19-20,24H,4-8,16-18H2,1-3H3,(H,37,38)(H,31,32,33)/t24-/m0/s1
InChIKeyXZFJCAFPBMJEOX-DEOSSOPVSA-N
XLogP4.58
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.58
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(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 71727977) is (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)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(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)c2cccnc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is XZFJCAFPBMJEOX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-4-34(5-2)28-31-20-25(36(6-3)22-10-9-15-30-19-22)26(33-28)32-24(27(37)38)18-21-11-13-23(14-12-21)40-29(39)35-16-7-8-17-35/h9-15,19-20,24H,4-8,16-18H2,1-3H3,(H,37,38)(H,31,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 547.66 g/mol, XLogP of 4.58, 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(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 71727977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).