(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide

C21H25FN10O2 — CID 58976240

IUPAC(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1CCCN1c1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2F)ncn1
InChIInChI=1S/C21H25FN10O2/c22-14-10-13(30-6-8-34-9-7-30)3-4-15(14)27-21-28-20(24)29-32(21)18-11-17(25-12-26-18)31-5-1-2-16(31)19(23)33/h3-4,10-12,16H,1-2,5-9H2,(H2,23,33)(H3,24,27,28,29)/t16-/m1/s1
InChIKeyXZHSSOGYTZSVSE-MRXNPFEDSA-N
MW468.50 g/mol
LogP0.81
Rot. Bonds6

About (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide

(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 58976240) has the molecular formula C21H25FN10O2 and a molecular weight of 468.50 g/mol. Its IUPAC name is (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID58976240
Molecular FormulaC21H25FN10O2
Molecular Weight468.50 g/mol
Exact Mass468.21
IUPAC Name(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1CCCN1c1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2F)ncn1
InChIInChI=1S/C21H25FN10O2/c22-14-10-13(30-6-8-34-9-7-30)3-4-15(14)27-21-28-20(24)29-32(21)18-11-17(25-12-26-18)31-5-1-2-16(31)19(23)33/h3-4,10-12,16H,1-2,5-9H2,(H2,23,33)(H3,24,27,28,29)/t16-/m1/s1
InChIKeyXZHSSOGYTZSVSE-MRXNPFEDSA-N
XLogP0.81
TPSA153.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 58976240) is (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide is NC(=O)[C@H]1CCCN1c1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2F)ncn1.
What is the InChIKey of (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is XZHSSOGYTZSVSE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25FN10O2/c22-14-10-13(30-6-8-34-9-7-30)3-4-15(14)27-21-28-20(24)29-32(21)18-11-17(25-12-26-18)31-5-1-2-16(31)19(23)33/h3-4,10-12,16H,1-2,5-9H2,(H2,23,33)(H3,24,27,28,29)/t16-/m1/s1.
What are the key properties of (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 468.50 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58976240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).