3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide

C24H33N5O2 — CID 46179670

IUPAC3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(C3CCCCC3)ccc2N)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C24H33N5O2/c1-14-11-16(12-19(26)23(14)30)17-9-10-27-13-21(17)29-24(31)22-18(25)7-8-20(28-22)15-5-3-2-4-6-15/h7-10,13-16,19,23,30H,2-6,11-12,25-26H2,1H3,(H,29,31)/t14-,16+,19+,23+/m0/s1
InChIKeyJMHGWOVBMIFUIZ-CBAWVIOQSA-N
MW423.56 g/mol
LogP3.56
Rot. Bonds4

About 3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide

3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide (PubChem CID 46179670) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide
PubChem CID46179670
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide
SMILESC[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(C3CCCCC3)ccc2N)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C24H33N5O2/c1-14-11-16(12-19(26)23(14)30)17-9-10-27-13-21(17)29-24(31)22-18(25)7-8-20(28-22)15-5-3-2-4-6-15/h7-10,13-16,19,23,30H,2-6,11-12,25-26H2,1H3,(H,29,31)/t14-,16+,19+,23+/m0/s1
InChIKeyJMHGWOVBMIFUIZ-CBAWVIOQSA-N
XLogP3.56
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide (CID 46179670) is 3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide is C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(C3CCCCC3)ccc2N)C[C@@H](N)[C@@H]1O.
What is the InChIKey of 3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide?
The InChIKey is JMHGWOVBMIFUIZ-CBAWVIOQSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-14-11-16(12-19(26)23(14)30)17-9-10-27-13-21(17)29-24(31)22-18(25)7-8-20(28-22)15-5-3-2-4-6-15/h7-10,13-16,19,23,30H,2-6,11-12,25-26H2,1H3,(H,29,31)/t14-,16+,19+,23+/m0/s1.
What are the key properties of 3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide?
3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-cyclohexylpyridine-2-carboxamide is sourced from PubChem (CID 46179670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).