2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide

C22H30N6O — CID 46899558

IUPAC2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide
SMILESC[C@@H]1CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1
InChIInChI=1S/C22H30N6O/c1-15-14-28(10-9-24-15)21-13-17(22(23)29)11-19(27-21)16-7-8-25-20(12-16)26-18-5-3-2-4-6-18/h7-8,11-13,15,18,24H,2-6,9-10,14H2,1H3,(H2,23,29)(H,25,26)/t15-/m1/s1
InChIKeySFSGIDJMRRLJFG-OAHLLOKOSA-N
MW394.52 g/mol
LogP2.79
Rot. Bonds5

About 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide

2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide (PubChem CID 46899558) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide
PubChem CID46899558
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide
SMILESC[C@@H]1CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1
InChIInChI=1S/C22H30N6O/c1-15-14-28(10-9-24-15)21-13-17(22(23)29)11-19(27-21)16-7-8-25-20(12-16)26-18-5-3-2-4-6-18/h7-8,11-13,15,18,24H,2-6,9-10,14H2,1H3,(H2,23,29)(H,25,26)/t15-/m1/s1
InChIKeySFSGIDJMRRLJFG-OAHLLOKOSA-N
XLogP2.79
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide (CID 46899558) is 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide is C[C@@H]1CN(c2cc(C(N)=O)cc(-c3ccnc(NC4CCCCC4)c3)n2)CCN1.
What is the InChIKey of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide?
The InChIKey is SFSGIDJMRRLJFG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H30N6O/c1-15-14-28(10-9-24-15)21-13-17(22(23)29)11-19(27-21)16-7-8-25-20(12-16)26-18-5-3-2-4-6-18/h7-8,11-13,15,18,24H,2-6,9-10,14H2,1H3,(H2,23,29)(H,25,26)/t15-/m1/s1.
What are the key properties of 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide?
2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylamino)-4-pyridinyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 46899558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).