(2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide

C17H22N6O2S — CID 72927529

IUPAC(2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccsc2)CN1c1ccnc(N)n1
InChIInChI=1S/C17H22N6O2S/c1-10(2)20-16(25)13-7-12(21-15(24)11-4-6-26-9-11)8-23(13)14-3-5-19-17(18)22-14/h3-6,9-10,12-13H,7-8H2,1-2H3,(H,20,25)(H,21,24)(H2,18,19,22)/t12-,13+/m1/s1
InChIKeyYFINIFRXROYKCG-OLZOCXBDSA-N
MW374.47 g/mol
LogP1.02
Rot. Bonds5

About (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide

(2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide (PubChem CID 72927529) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide
PubChem CID72927529
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name(2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccsc2)CN1c1ccnc(N)n1
InChIInChI=1S/C17H22N6O2S/c1-10(2)20-16(25)13-7-12(21-15(24)11-4-6-26-9-11)8-23(13)14-3-5-19-17(18)22-14/h3-6,9-10,12-13H,7-8H2,1-2H3,(H,20,25)(H,21,24)(H2,18,19,22)/t12-,13+/m1/s1
InChIKeyYFINIFRXROYKCG-OLZOCXBDSA-N
XLogP1.02
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide (CID 72927529) is (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccsc2)CN1c1ccnc(N)n1.
What is the InChIKey of (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide?
The InChIKey is YFINIFRXROYKCG-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-10(2)20-16(25)13-7-12(21-15(24)11-4-6-26-9-11)8-23(13)14-3-5-19-17(18)22-14/h3-6,9-10,12-13H,7-8H2,1-2H3,(H,20,25)(H,21,24)(H2,18,19,22)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide?
(2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-propan-2-yl-4-(thiophene-3-carbonylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72927529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).