(2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid

C21H23N7O3 — CID 67037456

IUPAC(2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1[C@@H](C(C)(C)C#N)N(C(=O)O)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIInChI=1S/C21H23N7O3/c1-14-18(21(2,3)13-23)28(20(29)30)7-6-27(14)19-25-10-17(11-26-19)31-12-15-4-5-24-9-16(15)8-22/h4-5,9-11,14,18H,6-7,12H2,1-3H3,(H,29,30)/t14?,18-/m0/s1
InChIKeyPEQPMDSCOLWFOY-IBYPIGCZSA-N
MW421.46 g/mol
LogP2.43
Rot. Bonds5

About (2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid

(2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 67037456) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is (2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID67037456
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name(2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC1[C@@H](C(C)(C)C#N)N(C(=O)O)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIInChI=1S/C21H23N7O3/c1-14-18(21(2,3)13-23)28(20(29)30)7-6-27(14)19-25-10-17(11-26-19)31-12-15-4-5-24-9-16(15)8-22/h4-5,9-11,14,18H,6-7,12H2,1-3H3,(H,29,30)/t14?,18-/m0/s1
InChIKeyPEQPMDSCOLWFOY-IBYPIGCZSA-N
XLogP2.43
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid 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)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid (CID 67037456) is (2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid is CC1[C@@H](C(C)(C)C#N)N(C(=O)O)CCN1c1ncc(OCc2ccncc2C#N)cn1.
What is the InChIKey of (2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is PEQPMDSCOLWFOY-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-14-18(21(2,3)13-23)28(20(29)30)7-6-27(14)19-25-10-17(11-26-19)31-12-15-4-5-24-9-16(15)8-22/h4-5,9-11,14,18H,6-7,12H2,1-3H3,(H,29,30)/t14?,18-/m0/s1.
What are the key properties of (2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
(2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 421.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-cyanopropan-2-yl)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67037456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).