(3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C22H26N8O2 — CID 175580558

IUPAC(3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC(C)N(C)c1cn(-c2cc(C#N)ccn2)c2ncnc(N3CCN(C(=O)O)C[C@@H]3C)c12
InChIInChI=1S/C22H26N8O2/c1-14(2)27(4)17-12-30(18-9-16(10-23)5-6-24-18)21-19(17)20(25-13-26-21)29-8-7-28(22(31)32)11-15(29)3/h5-6,9,12-15H,7-8,11H2,1-4H3,(H,31,32)/t15-/m0/s1
InChIKeyZCFVZNQFOUVYPJ-HNNXBMFYSA-N
MW434.50 g/mol
LogP2.72
Rot. Bonds4

About (3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175580558) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID175580558
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name(3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC(C)N(C)c1cn(-c2cc(C#N)ccn2)c2ncnc(N3CCN(C(=O)O)C[C@@H]3C)c12
InChIInChI=1S/C22H26N8O2/c1-14(2)27(4)17-12-30(18-9-16(10-23)5-6-24-18)21-19(17)20(25-13-26-21)29-8-7-28(22(31)32)11-15(29)3/h5-6,9,12-15H,7-8,11H2,1-4H3,(H,31,32)/t15-/m0/s1
InChIKeyZCFVZNQFOUVYPJ-HNNXBMFYSA-N
XLogP2.72
TPSA114.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175580558) is (3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is CC(C)N(C)c1cn(-c2cc(C#N)ccn2)c2ncnc(N3CCN(C(=O)O)C[C@@H]3C)c12.
What is the InChIKey of (3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is ZCFVZNQFOUVYPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-14(2)27(4)17-12-30(18-9-16(10-23)5-6-24-18)21-19(17)20(25-13-26-21)29-8-7-28(22(31)32)11-15(29)3/h5-6,9,12-15H,7-8,11H2,1-4H3,(H,31,32)/t15-/m0/s1.
What are the key properties of (3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 434.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175580558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).