6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide

C22H22N6O3 — CID 90154628

IUPAC6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc(C#N)cn2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIInChI=1S/C22H22N6O3/c1-24-22(31)16-12-26-20(28-19-8-7-14(10-23)11-25-19)9-17(16)27-21(18(30)13-29)15-5-3-2-4-6-15/h2-9,11-12,18,21,29-30H,13H2,1H3,(H,24,31)(H2,25,26,27,28)/t18-,21+/m1/s1
InChIKeyPIHZJRNXLZFWAH-NQIIRXRSSA-N
MW418.46 g/mol
LogP1.96
Rot. Bonds8

About 6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide

6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 90154628) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
PubChem CID90154628
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccc(C#N)cn2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIInChI=1S/C22H22N6O3/c1-24-22(31)16-12-26-20(28-19-8-7-14(10-23)11-25-19)9-17(16)27-21(18(30)13-29)15-5-3-2-4-6-15/h2-9,11-12,18,21,29-30H,13H2,1H3,(H,24,31)(H2,25,26,27,28)/t18-,21+/m1/s1
InChIKeyPIHZJRNXLZFWAH-NQIIRXRSSA-N
XLogP1.96
TPSA143.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide (CID 90154628) is 6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ccc(C#N)cn2)cc1N[C@@H](c1ccccc1)[C@H](O)CO.
What is the InChIKey of 6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
The InChIKey is PIHZJRNXLZFWAH-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-24-22(31)16-12-26-20(28-19-8-7-14(10-23)11-25-19)9-17(16)27-21(18(30)13-29)15-5-3-2-4-6-15/h2-9,11-12,18,21,29-30H,13H2,1H3,(H,24,31)(H2,25,26,27,28)/t18-,21+/m1/s1.
What are the key properties of 6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide?
6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyano-2-pyridinyl)amino]-4-[[(1S,2S)-2,3-dihydroxy-1-phenylpropyl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 90154628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).