2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide

C24H25FN6O5 — CID 142582870

IUPAC2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCOc1ccc(O)c(C(O)c2ccc(C(=O)NC3CNC[C@H]3NC(=O)c3ccnc(N)n3)cc2)c1F
InChIInChI=1S/C24H25FN6O5/c1-36-18-7-6-17(32)19(20(18)25)21(33)12-2-4-13(5-3-12)22(34)29-15-10-27-11-16(15)30-23(35)14-8-9-28-24(26)31-14/h2-9,15-16,21,27,32-33H,10-11H2,1H3,(H,29,34)(H,30,35)(H2,26,28,31)/t15?,16-,21?/m1/s1
InChIKeyQJXQXZXMAIXIBN-ZGOJQLDESA-N
MW496.50 g/mol
LogP0.49
Rot. Bonds7

About 2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide

2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide (PubChem CID 142582870) has the molecular formula C24H25FN6O5 and a molecular weight of 496.50 g/mol. Its IUPAC name is 2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide
PubChem CID142582870
Molecular FormulaC24H25FN6O5
Molecular Weight496.50 g/mol
Exact Mass496.19
IUPAC Name2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCOc1ccc(O)c(C(O)c2ccc(C(=O)NC3CNC[C@H]3NC(=O)c3ccnc(N)n3)cc2)c1F
InChIInChI=1S/C24H25FN6O5/c1-36-18-7-6-17(32)19(20(18)25)21(33)12-2-4-13(5-3-12)22(34)29-15-10-27-11-16(15)30-23(35)14-8-9-28-24(26)31-14/h2-9,15-16,21,27,32-33H,10-11H2,1H3,(H,29,34)(H,30,35)(H2,26,28,31)/t15?,16-,21?/m1/s1
InChIKeyQJXQXZXMAIXIBN-ZGOJQLDESA-N
XLogP0.49
TPSA171.72 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide (CID 142582870) is 2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide is COc1ccc(O)c(C(O)c2ccc(C(=O)NC3CNC[C@H]3NC(=O)c3ccnc(N)n3)cc2)c1F.
What is the InChIKey of 2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide?
The InChIKey is QJXQXZXMAIXIBN-ZGOJQLDESA-N. The full InChI is InChI=1S/C24H25FN6O5/c1-36-18-7-6-17(32)19(20(18)25)21(33)12-2-4-13(5-3-12)22(34)29-15-10-27-11-16(15)30-23(35)14-8-9-28-24(26)31-14/h2-9,15-16,21,27,32-33H,10-11H2,1H3,(H,29,34)(H,30,35)(H2,26,28,31)/t15?,16-,21?/m1/s1.
What are the key properties of 2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide?
2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide has a molecular weight of 496.50 g/mol, XLogP of 0.49, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 142582870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).