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

C30H37FN6O4 — CID 71727850

IUPAC(2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C30H37FN6O4/c1-4-35(5-2)29-32-20-26(37(6-3)25-12-8-7-11-23(25)31)27(34-29)33-24(28(38)39)19-21-13-15-22(16-14-21)41-30(40)36-17-9-10-18-36/h7-8,11-16,20,24H,4-6,9-10,17-19H2,1-3H3,(H,38,39)(H,32,33,34)/t24-/m0/s1
InChIKeyCVZZJEQYHMVDOP-DEOSSOPVSA-N
MW564.66 g/mol
LogP5.32
Rot. Bonds12

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

(2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 71727850) has the molecular formula C30H37FN6O4 and a molecular weight of 564.66 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID71727850
Molecular FormulaC30H37FN6O4
Molecular Weight564.66 g/mol
Exact Mass564.29
IUPAC Name(2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C30H37FN6O4/c1-4-35(5-2)29-32-20-26(37(6-3)25-12-8-7-11-23(25)31)27(34-29)33-24(28(38)39)19-21-13-15-22(16-14-21)41-30(40)36-17-9-10-18-36/h7-8,11-16,20,24H,4-6,9-10,17-19H2,1-3H3,(H,38,39)(H,32,33,34)/t24-/m0/s1
InChIKeyCVZZJEQYHMVDOP-DEOSSOPVSA-N
XLogP5.32
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 71727850) is (2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)c2ccccc2F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is CVZZJEQYHMVDOP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H37FN6O4/c1-4-35(5-2)29-32-20-26(37(6-3)25-12-8-7-11-23(25)31)27(34-29)33-24(28(38)39)19-21-13-15-22(16-14-21)41-30(40)36-17-9-10-18-36/h7-8,11-16,20,24H,4-6,9-10,17-19H2,1-3H3,(H,38,39)(H,32,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 564.66 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-5-(N-ethyl-2-fluoroanilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 71727850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).