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

C21H23N7O3 — CID 51030529

IUPAC2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C#N)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIInChI=1S/C21H23N7O3/c1-15-12-27(20(29)31-21(2,3)14-23)6-7-28(15)19-25-10-18(11-26-19)30-13-16-4-5-24-9-17(16)8-22/h4-5,9-11,15H,6-7,12-13H2,1-3H3/t15-/m1/s1
InChIKeyAXCPODYQWVLWMM-OAHLLOKOSA-N
MW421.46 g/mol
LogP2.27
Rot. Bonds5

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

2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 51030529) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID51030529
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C#N)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIInChI=1S/C21H23N7O3/c1-15-12-27(20(29)31-21(2,3)14-23)6-7-28(15)19-25-10-18(11-26-19)30-13-16-4-5-24-9-17(16)8-22/h4-5,9-11,15H,6-7,12-13H2,1-3H3/t15-/m1/s1
InChIKeyAXCPODYQWVLWMM-OAHLLOKOSA-N
XLogP2.27
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of 2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (CID 51030529) is 2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for 2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for 2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C#N)CCN1c1ncc(OCc2ccncc2C#N)cn1.
What is the InChIKey of 2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is AXCPODYQWVLWMM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-15-12-27(20(29)31-21(2,3)14-23)6-7-28(15)19-25-10-18(11-26-19)30-13-16-4-5-24-9-17(16)8-22/h4-5,9-11,15H,6-7,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 51030529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).