(3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid

C24H27N7O4S — CID 71075247

IUPAC(3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid
SMILESCc1cc(Nc2nccc(O[C@@H]3CCN(C(=O)O)C3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1
InChIInChI=1S/C24H27N7O4S/c1-15-9-16(19-12-27-23(36-19)30-7-2-5-25-20(32)14-30)11-17(10-15)28-22-26-6-3-21(29-22)35-18-4-8-31(13-18)24(33)34/h3,6,9-12,18H,2,4-5,7-8,13-14H2,1H3,(H,25,32)(H,33,34)(H,26,28,29)/t18-/m1/s1
InChIKeyJGHDRHIXJWRRBA-GOSISDBHSA-N
MW509.59 g/mol
LogP3.11
Rot. Bonds6

About (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid

(3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 71075247) has the molecular formula C24H27N7O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID71075247
Molecular FormulaC24H27N7O4S
Molecular Weight509.59 g/mol
Exact Mass509.18
IUPAC Name(3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid
SMILESCc1cc(Nc2nccc(O[C@@H]3CCN(C(=O)O)C3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1
InChIInChI=1S/C24H27N7O4S/c1-15-9-16(19-12-27-23(36-19)30-7-2-5-25-20(32)14-30)11-17(10-15)28-22-26-6-3-21(29-22)35-18-4-8-31(13-18)24(33)34/h3,6,9-12,18H,2,4-5,7-8,13-14H2,1H3,(H,25,32)(H,33,34)(H,26,28,29)/t18-/m1/s1
InChIKeyJGHDRHIXJWRRBA-GOSISDBHSA-N
XLogP3.11
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid (CID 71075247) is (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid is Cc1cc(Nc2nccc(O[C@@H]3CCN(C(=O)O)C3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1.
What is the InChIKey of (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is JGHDRHIXJWRRBA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-15-9-16(19-12-27-23(36-19)30-7-2-5-25-20(32)14-30)11-17(10-15)28-22-26-6-3-21(29-22)35-18-4-8-31(13-18)24(33)34/h3,6,9-12,18H,2,4-5,7-8,13-14H2,1H3,(H,25,32)(H,33,34)(H,26,28,29)/t18-/m1/s1.
What are the key properties of (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid?
(3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 509.59 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71075247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).