4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile

C17H10Cl2N8 — CID 89498235

IUPAC4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile
SMILESN#Cc1cc(Cl)c(-c2nc3c(Nc4cc(N)ncn4)nccc3[nH]2)c(Cl)c1
InChIInChI=1S/C17H10Cl2N8/c18-9-3-8(6-20)4-10(19)14(9)16-25-11-1-2-22-17(15(11)27-16)26-13-5-12(21)23-7-24-13/h1-5,7H,(H,25,27)(H3,21,22,23,24,26)
InChIKeySMHNRWYUXYBKCG-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.92
Rot. Bonds3

About 4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile

4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile (PubChem CID 89498235) has the molecular formula C17H10Cl2N8 and a molecular weight of 397.23 g/mol. Its IUPAC name is 4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile
PubChem CID89498235
Molecular FormulaC17H10Cl2N8
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Name4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile
SMILESN#Cc1cc(Cl)c(-c2nc3c(Nc4cc(N)ncn4)nccc3[nH]2)c(Cl)c1
InChIInChI=1S/C17H10Cl2N8/c18-9-3-8(6-20)4-10(19)14(9)16-25-11-1-2-22-17(15(11)27-16)26-13-5-12(21)23-7-24-13/h1-5,7H,(H,25,27)(H3,21,22,23,24,26)
InChIKeySMHNRWYUXYBKCG-UHFFFAOYSA-N
XLogP3.92
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile?
The IUPAC name of 4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile (CID 89498235) is 4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile.
What is the SMILES notation for 4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile?
The canonical SMILES for 4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile is N#Cc1cc(Cl)c(-c2nc3c(Nc4cc(N)ncn4)nccc3[nH]2)c(Cl)c1.
What is the InChIKey of 4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile?
The InChIKey is SMHNRWYUXYBKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N8/c18-9-3-8(6-20)4-10(19)14(9)16-25-11-1-2-22-17(15(11)27-16)26-13-5-12(21)23-7-24-13/h1-5,7H,(H,25,27)(H3,21,22,23,24,26).
What are the key properties of 4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile?
4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile has a molecular weight of 397.23 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-aminopyrimidin-4-yl)amino]-1H-imidazo[4,5-c]pyridin-2-yl]-3,5-dichlorobenzonitrile is sourced from PubChem (CID 89498235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).