3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea

C25H31N7O2 — CID 164536547

IUPAC3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H]1CCCN(CC#N)C1)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C25H31N7O2/c1-4-32(25(33)28-21-9-6-12-30(16-21)13-10-26)18(2)19-7-5-8-20(15-19)22-17-31-14-11-27-23(31)24(29-22)34-3/h5,7-8,11,14-15,17-18,21H,4,6,9,12-13,16H2,1-3H3,(H,28,33)/t18-,21-/m1/s1
InChIKeyAHYWJQUWZIMPQR-WIYYLYMNSA-N
MW461.57 g/mol
LogP3.49
Rot. Bonds7

About 3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea

3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea (PubChem CID 164536547) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
PubChem CID164536547
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H]1CCCN(CC#N)C1)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C25H31N7O2/c1-4-32(25(33)28-21-9-6-12-30(16-21)13-10-26)18(2)19-7-5-8-20(15-19)22-17-31-14-11-27-23(31)24(29-22)34-3/h5,7-8,11,14-15,17-18,21H,4,6,9,12-13,16H2,1-3H3,(H,28,33)/t18-,21-/m1/s1
InChIKeyAHYWJQUWZIMPQR-WIYYLYMNSA-N
XLogP3.49
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?
The IUPAC name of 3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea (CID 164536547) is 3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea.
What is the SMILES notation for 3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?
The canonical SMILES for 3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea is CCN(C(=O)N[C@@H]1CCCN(CC#N)C1)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1.
What is the InChIKey of 3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?
The InChIKey is AHYWJQUWZIMPQR-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-4-32(25(33)28-21-9-6-12-30(16-21)13-10-26)18(2)19-7-5-8-20(15-19)22-17-31-14-11-27-23(31)24(29-22)34-3/h5,7-8,11,14-15,17-18,21H,4,6,9,12-13,16H2,1-3H3,(H,28,33)/t18-,21-/m1/s1.
What are the key properties of 3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?
3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea has a molecular weight of 461.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(cyanomethyl)piperidin-3-yl]-1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea is sourced from PubChem (CID 164536547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).