4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile

C31H37N7O — CID 67313615

IUPAC4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCCc1cccn2c(-c3nc(N[C@@H](C)c4ccc(C(O)C5CCCN(C(C)C)C5)cc4)ncc3C#N)cnc12
InChIInChI=1S/C31H37N7O/c1-5-22-8-7-15-38-27(18-33-30(22)38)28-26(16-32)17-34-31(36-28)35-21(4)23-10-12-24(13-11-23)29(39)25-9-6-14-37(19-25)20(2)3/h7-8,10-13,15,17-18,20-21,25,29,39H,5-6,9,14,19H2,1-4H3,(H,34,35,36)/t21-,25?,29?/m0/s1
InChIKeyABTLYAVWAYAIGT-GSYIRYNPSA-N
MW523.69 g/mol
LogP5.55
Rot. Bonds8

About 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile

4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 67313615) has the molecular formula C31H37N7O and a molecular weight of 523.69 g/mol. Its IUPAC name is 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID67313615
Molecular FormulaC31H37N7O
Molecular Weight523.69 g/mol
Exact Mass523.31
IUPAC Name4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCCc1cccn2c(-c3nc(N[C@@H](C)c4ccc(C(O)C5CCCN(C(C)C)C5)cc4)ncc3C#N)cnc12
InChIInChI=1S/C31H37N7O/c1-5-22-8-7-15-38-27(18-33-30(22)38)28-26(16-32)17-34-31(36-28)35-21(4)23-10-12-24(13-11-23)29(39)25-9-6-14-37(19-25)20(2)3/h7-8,10-13,15,17-18,20-21,25,29,39H,5-6,9,14,19H2,1-4H3,(H,34,35,36)/t21-,25?,29?/m0/s1
InChIKeyABTLYAVWAYAIGT-GSYIRYNPSA-N
XLogP5.55
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.69
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (CID 67313615) is 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is CCc1cccn2c(-c3nc(N[C@@H](C)c4ccc(C(O)C5CCCN(C(C)C)C5)cc4)ncc3C#N)cnc12.
What is the InChIKey of 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ABTLYAVWAYAIGT-GSYIRYNPSA-N. The full InChI is InChI=1S/C31H37N7O/c1-5-22-8-7-15-38-27(18-33-30(22)38)28-26(16-32)17-34-31(36-28)35-21(4)23-10-12-24(13-11-23)29(39)25-9-6-14-37(19-25)20(2)3/h7-8,10-13,15,17-18,20-21,25,29,39H,5-6,9,14,19H2,1-4H3,(H,34,35,36)/t21-,25?,29?/m0/s1.
What are the key properties of 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 523.69 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-(1-propan-2-ylpiperidin-3-yl)methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67313615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).