1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone

C24H34N6O — CID 66936948

IUPAC1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](CNc2cccc(-c3ccnc(NC4CCC(N)CC4)c3)n2)C1
InChIInChI=1S/C24H34N6O/c1-17(31)30-13-3-4-18(16-30)15-27-23-6-2-5-22(29-23)19-11-12-26-24(14-19)28-21-9-7-20(25)8-10-21/h2,5-6,11-12,14,18,20-21H,3-4,7-10,13,15-16,25H2,1H3,(H,26,28)(H,27,29)/t18-,20?,21?/m1/s1
InChIKeyFIPYZRSECMCPGI-KMFTYDHNSA-N
MW422.58 g/mol
LogP3.50
Rot. Bonds6

About 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone

1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 66936948) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID66936948
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](CNc2cccc(-c3ccnc(NC4CCC(N)CC4)c3)n2)C1
InChIInChI=1S/C24H34N6O/c1-17(31)30-13-3-4-18(16-30)15-27-23-6-2-5-22(29-23)19-11-12-26-24(14-19)28-21-9-7-20(25)8-10-21/h2,5-6,11-12,14,18,20-21H,3-4,7-10,13,15-16,25H2,1H3,(H,26,28)(H,27,29)/t18-,20?,21?/m1/s1
InChIKeyFIPYZRSECMCPGI-KMFTYDHNSA-N
XLogP3.50
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone (CID 66936948) is 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](CNc2cccc(-c3ccnc(NC4CCC(N)CC4)c3)n2)C1.
What is the InChIKey of 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is FIPYZRSECMCPGI-KMFTYDHNSA-N. The full InChI is InChI=1S/C24H34N6O/c1-17(31)30-13-3-4-18(16-30)15-27-23-6-2-5-22(29-23)19-11-12-26-24(14-19)28-21-9-7-20(25)8-10-21/h2,5-6,11-12,14,18,20-21H,3-4,7-10,13,15-16,25H2,1H3,(H,26,28)(H,27,29)/t18-,20?,21?/m1/s1.
What are the key properties of 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone?
1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 422.58 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66936948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).