4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile

C20H14ClN7O2 — CID 68687999

IUPAC4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(Cl)cccn23)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14ClN7O2/c1-12(13-4-6-15(7-5-13)28(29)30)25-20-24-10-14(9-22)18(26-20)17-11-23-19-16(21)3-2-8-27(17)19/h2-8,10-12H,1H3,(H,24,25,26)/t12-/m0/s1
InChIKeyKNKVPDPSUMPMQP-LBPRGKRZSA-N
MW419.83 g/mol
LogP4.40
Rot. Bonds5

About 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile

4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 68687999) has the molecular formula C20H14ClN7O2 and a molecular weight of 419.83 g/mol. Its IUPAC name is 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID68687999
Molecular FormulaC20H14ClN7O2
Molecular Weight419.83 g/mol
Exact Mass419.09
IUPAC Name4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(Cl)cccn23)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14ClN7O2/c1-12(13-4-6-15(7-5-13)28(29)30)25-20-24-10-14(9-22)18(26-20)17-11-23-19-16(21)3-2-8-27(17)19/h2-8,10-12H,1H3,(H,24,25,26)/t12-/m0/s1
InChIKeyKNKVPDPSUMPMQP-LBPRGKRZSA-N
XLogP4.40
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
CID 68687255
4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoro-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 173156483
2-[[(1S)-1-[4-(1-methyl-3,6-dihydro-2H-pyridine-5-carbonyl)phenyl]ethyl]amino]-4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile
CID 67314327
2-[[(1S)-1-[4-[(4-hydroxy-1-methylimidazol-2-yl)methyl]phenyl]ethyl]amino]-4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile
CID 67313383
4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68690674
4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[1-[4-[(S)-hydroxy-(1-methylpiperidin-3-yl)methyl]phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 24987921
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
2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 141139624
4-(8-ethylimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[hydroxy-[1-(2-methoxyethyl)piperidin-4-yl]methyl]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
CID 67313084
1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol
CID 69043492
2-[[3-[(1S)-1-[[5-cyano-4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methylamino]acetamide
CID 68684781
2-benzyl-4-[[4-[(1S)-1-[[5-cyano-4-(8-ethylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]-hydroxymethyl]piperidine-1-carboxylic acid
CID 67314321

Frequently Asked Questions

What is the IUPAC name of 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile (CID 68687999) is 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncc(C#N)c(-c2cnc3c(Cl)cccn23)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is KNKVPDPSUMPMQP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H14ClN7O2/c1-12(13-4-6-15(7-5-13)28(29)30)25-20-24-10-14(9-22)18(26-20)17-11-23-19-16(21)3-2-8-27(17)19/h2-8,10-12H,1H3,(H,24,25,26)/t12-/m0/s1.
What are the key properties of 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile?
4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 419.83 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68687999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).