4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile

C26H26Cl2N8 — CID 68683607

IUPAC4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(Cl)cc(Cl)cn23)n1)c1cccc(NC2CCN(C)CC2)c1
InChIInChI=1S/C26H26Cl2N8/c1-16(17-4-3-5-21(10-17)33-20-6-8-35(2)9-7-20)32-26-31-13-18(12-29)24(34-26)23-14-30-25-22(28)11-19(27)15-36(23)25/h3-5,10-11,13-16,20,33H,6-9H2,1-2H3,(H,31,32,34)/t16-/m0/s1
InChIKeyYPJWDHSUPBMLOI-INIZCTEOSA-N
MW521.46 g/mol
LogP5.65
Rot. Bonds6

About 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile

4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 68683607) has the molecular formula C26H26Cl2N8 and a molecular weight of 521.46 g/mol. Its IUPAC name is 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID68683607
Molecular FormulaC26H26Cl2N8
Molecular Weight521.46 g/mol
Exact Mass520.17
IUPAC Name4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(Cl)cc(Cl)cn23)n1)c1cccc(NC2CCN(C)CC2)c1
InChIInChI=1S/C26H26Cl2N8/c1-16(17-4-3-5-21(10-17)33-20-6-8-35(2)9-7-20)32-26-31-13-18(12-29)24(34-26)23-14-30-25-22(28)11-19(27)15-36(23)25/h3-5,10-11,13-16,20,33H,6-9H2,1-2H3,(H,31,32,34)/t16-/m0/s1
InChIKeyYPJWDHSUPBMLOI-INIZCTEOSA-N
XLogP5.65
TPSA94.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (CID 68683607) is 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncc(C#N)c(-c2cnc3c(Cl)cc(Cl)cn23)n1)c1cccc(NC2CCN(C)CC2)c1.
What is the InChIKey of 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is YPJWDHSUPBMLOI-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26Cl2N8/c1-16(17-4-3-5-21(10-17)33-20-6-8-35(2)9-7-20)32-26-31-13-18(12-29)24(34-26)23-14-30-25-22(28)11-19(27)15-36(23)25/h3-5,10-11,13-16,20,33H,6-9H2,1-2H3,(H,31,32,34)/t16-/m0/s1.
What are the key properties of 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 521.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dichloroimidazo[1,2-a]pyridin-3-yl)-2-[[(1S)-1-[3-[(1-methylpiperidin-4-yl)amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68683607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).