4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide

C27H34BrN7O — CID 67961629

IUPAC4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2nc(-c3cc(NC4CCCCC4)ncc3Br)cc3cnccc23)CC1
InChIInChI=1S/C27H34BrN7O/c1-18(2)31-27(36)35-12-10-34(11-13-35)26-21-8-9-29-16-19(21)14-24(33-26)22-15-25(30-17-23(22)28)32-20-6-4-3-5-7-20/h8-9,14-18,20H,3-7,10-13H2,1-2H3,(H,30,32)(H,31,36)
InChIKeyANCRBCFKAWCSGJ-UHFFFAOYSA-N
MW552.52 g/mol
LogP5.44
Rot. Bonds5

About 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide

4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 67961629) has the molecular formula C27H34BrN7O and a molecular weight of 552.52 g/mol. Its IUPAC name is 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID67961629
Molecular FormulaC27H34BrN7O
Molecular Weight552.52 g/mol
Exact Mass551.20
IUPAC Name4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2nc(-c3cc(NC4CCCCC4)ncc3Br)cc3cnccc23)CC1
InChIInChI=1S/C27H34BrN7O/c1-18(2)31-27(36)35-12-10-34(11-13-35)26-21-8-9-29-16-19(21)14-24(33-26)22-15-25(30-17-23(22)28)32-20-6-4-3-5-7-20/h8-9,14-18,20H,3-7,10-13H2,1-2H3,(H,30,32)(H,31,36)
InChIKeyANCRBCFKAWCSGJ-UHFFFAOYSA-N
XLogP5.44
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide (CID 67961629) is 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(c2nc(-c3cc(NC4CCCCC4)ncc3Br)cc3cnccc23)CC1.
What is the InChIKey of 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is ANCRBCFKAWCSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN7O/c1-18(2)31-27(36)35-12-10-34(11-13-35)26-21-8-9-29-16-19(21)14-24(33-26)22-15-25(30-17-23(22)28)32-20-6-4-3-5-7-20/h8-9,14-18,20H,3-7,10-13H2,1-2H3,(H,30,32)(H,31,36).
What are the key properties of 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 552.52 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 67961629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).