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

C31H35F3N6O5 — CID 143436052

IUPAC(2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(C(=O)CC(F)(F)F)c2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C31H35F3N6O5/c1-3-38(4-2)29-35-20-25(40(22-10-6-5-7-11-22)26(41)19-31(32,33)34)27(37-29)36-24(28(42)43)18-21-12-14-23(15-13-21)45-30(44)39-16-8-9-17-39/h5-7,10-15,20,24H,3-4,8-9,16-19H2,1-2H3,(H,42,43)(H,35,36,37)/t24-/m0/s1
InChIKeyJNKQDQAQWQJNSD-DEOSSOPVSA-N
MW628.65 g/mol
LogP5.64
Rot. Bonds12

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

(2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 143436052) has the molecular formula C31H35F3N6O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID143436052
Molecular FormulaC31H35F3N6O5
Molecular Weight628.65 g/mol
Exact Mass628.26
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(C(=O)CC(F)(F)F)c2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIInChI=1S/C31H35F3N6O5/c1-3-38(4-2)29-35-20-25(40(22-10-6-5-7-11-22)26(41)19-31(32,33)34)27(37-29)36-24(28(42)43)18-21-12-14-23(15-13-21)45-30(44)39-16-8-9-17-39/h5-7,10-15,20,24H,3-4,8-9,16-19H2,1-2H3,(H,42,43)(H,35,36,37)/t24-/m0/s1
InChIKeyJNKQDQAQWQJNSD-DEOSSOPVSA-N
XLogP5.64
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 143436052) is (2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(N(C(=O)CC(F)(F)F)c2ccccc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is JNKQDQAQWQJNSD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H35F3N6O5/c1-3-38(4-2)29-35-20-25(40(22-10-6-5-7-11-22)26(41)19-31(32,33)34)27(37-29)36-24(28(42)43)18-21-12-14-23(15-13-21)45-30(44)39-16-8-9-17-39/h5-7,10-15,20,24H,3-4,8-9,16-19H2,1-2H3,(H,42,43)(H,35,36,37)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 628.65 g/mol, XLogP of 5.64, 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-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 143436052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).