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

C25H27ClN8 — CID 68687255

IUPAC4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(Cl)cccn23)n1)c1ccc(N(C)CCN(C)C)cc1
InChIInChI=1S/C25H27ClN8/c1-17(18-7-9-20(10-8-18)33(4)13-12-32(2)3)30-25-29-15-19(14-27)23(31-25)22-16-28-24-21(26)6-5-11-34(22)24/h5-11,15-17H,12-13H2,1-4H3,(H,29,30,31)/t17-/m0/s1
InChIKeyGAHJDQWBFAJRNL-KRWDZBQOSA-N
MW475.00 g/mol
LogP4.49
Rot. Bonds8

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

4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 68687255) has the molecular formula C25H27ClN8 and a molecular weight of 475.00 g/mol. Its IUPAC name is 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID68687255
Molecular FormulaC25H27ClN8
Molecular Weight475.00 g/mol
Exact Mass474.20
IUPAC Name4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(Cl)cccn23)n1)c1ccc(N(C)CCN(C)C)cc1
InChIInChI=1S/C25H27ClN8/c1-17(18-7-9-20(10-8-18)33(4)13-12-32(2)3)30-25-29-15-19(14-27)23(31-25)22-16-28-24-21(26)6-5-11-34(22)24/h5-11,15-17H,12-13H2,1-4H3,(H,29,30,31)/t17-/m0/s1
InChIKeyGAHJDQWBFAJRNL-KRWDZBQOSA-N
XLogP4.49
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 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) is 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncc(C#N)c(-c2cnc3c(Cl)cccn23)n1)c1ccc(N(C)CCN(C)C)cc1.
What is the InChIKey of 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is GAHJDQWBFAJRNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27ClN8/c1-17(18-7-9-20(10-8-18)33(4)13-12-32(2)3)30-25-29-15-19(14-27)23(31-25)22-16-28-24-21(26)6-5-11-34(22)24/h5-11,15-17H,12-13H2,1-4H3,(H,29,30,31)/t17-/m0/s1.
What are the key properties of 4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 475.00 g/mol, XLogP of 4.49, 8 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-[2-(dimethylamino)ethyl-methylamino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68687255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).