(2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

C27H25N9O2 — CID 135256286

IUPAC(2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@@H]5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1
InChIInChI=1S/C27H25N9O2/c28-14-17-4-1-5-18(12-17)21-13-22(32-27(31-21)30-19-9-10-19)23-16-35(34-33-23)15-20-6-2-8-25(29-20)36-11-3-7-24(36)26(37)38/h1-2,4-6,8,12-13,16,19,24H,3,7,9-11,15H2,(H,37,38)(H,30,31,32)/t24-/m1/s1
InChIKeyRKMDQDPXPZAVDL-XMMPIXPASA-N
MW507.56 g/mol
LogP3.34
Rot. Bonds8

About (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 135256286) has the molecular formula C27H25N9O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID135256286
Molecular FormulaC27H25N9O2
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Name(2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@@H]5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1
InChIInChI=1S/C27H25N9O2/c28-14-17-4-1-5-18(12-17)21-13-22(32-27(31-21)30-19-9-10-19)23-16-35(34-33-23)15-20-6-2-8-25(29-20)36-11-3-7-24(36)26(37)38/h1-2,4-6,8,12-13,16,19,24H,3,7,9-11,15H2,(H,37,38)(H,30,31,32)/t24-/m1/s1
InChIKeyRKMDQDPXPZAVDL-XMMPIXPASA-N
XLogP3.34
TPSA145.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 135256286) is (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@@H]5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1.
What is the InChIKey of (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RKMDQDPXPZAVDL-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25N9O2/c28-14-17-4-1-5-18(12-17)21-13-22(32-27(31-21)30-19-9-10-19)23-16-35(34-33-23)15-20-6-2-8-25(29-20)36-11-3-7-24(36)26(37)38/h1-2,4-6,8,12-13,16,19,24H,3,7,9-11,15H2,(H,37,38)(H,30,31,32)/t24-/m1/s1.
What are the key properties of (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 507.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135256286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).