3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid

C22H18N6O2 — CID 68686577

IUPAC3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid
SMILESCc1c(C(=O)O)ccn2c(-c3nc(N[C@@H](C)c4ccccc4)ncc3C#N)cnc12
InChIInChI=1S/C22H18N6O2/c1-13-17(21(29)30)8-9-28-18(12-24-20(13)28)19-16(10-23)11-25-22(27-19)26-14(2)15-6-4-3-5-7-15/h3-9,11-12,14H,1-2H3,(H,29,30)(H,25,26,27)/t14-/m0/s1
InChIKeyRSVXVMHKIGQJHS-AWEZNQCLSA-N
MW398.43 g/mol
LogP3.84
Rot. Bonds5

About 3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid

3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid (PubChem CID 68686577) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid
PubChem CID68686577
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid
SMILESCc1c(C(=O)O)ccn2c(-c3nc(N[C@@H](C)c4ccccc4)ncc3C#N)cnc12
InChIInChI=1S/C22H18N6O2/c1-13-17(21(29)30)8-9-28-18(12-24-20(13)28)19-16(10-23)11-25-22(27-19)26-14(2)15-6-4-3-5-7-15/h3-9,11-12,14H,1-2H3,(H,29,30)(H,25,26,27)/t14-/m0/s1
InChIKeyRSVXVMHKIGQJHS-AWEZNQCLSA-N
XLogP3.84
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid?
The IUPAC name of 3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid (CID 68686577) is 3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid?
The canonical SMILES for 3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid is Cc1c(C(=O)O)ccn2c(-c3nc(N[C@@H](C)c4ccccc4)ncc3C#N)cnc12.
What is the InChIKey of 3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid?
The InChIKey is RSVXVMHKIGQJHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-13-17(21(29)30)8-9-28-18(12-24-20(13)28)19-16(10-23)11-25-22(27-19)26-14(2)15-6-4-3-5-7-15/h3-9,11-12,14H,1-2H3,(H,29,30)(H,25,26,27)/t14-/m0/s1.
What are the key properties of 3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid?
3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid has a molecular weight of 398.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 68686577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).