2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine

C18H13ClF3N7O — CID 90178402

IUPAC2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine
SMILESCc1nc2ncc(Cl)cc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C18H13ClF3N7O/c1-8-25-15-12(6-9(19)7-24-15)29(8)18-27-14(23)13(20)16(28-18)26-10-2-4-11(5-3-10)30-17(21)22/h2-7,17H,1H3,(H3,23,26,27,28)
InChIKeyHLIIRDRPNCAAIF-UHFFFAOYSA-N
MW435.80 g/mol
LogP4.24
Rot. Bonds5

About 2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine

2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine (PubChem CID 90178402) has the molecular formula C18H13ClF3N7O and a molecular weight of 435.80 g/mol. Its IUPAC name is 2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine
PubChem CID90178402
Molecular FormulaC18H13ClF3N7O
Molecular Weight435.80 g/mol
Exact Mass435.08
IUPAC Name2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine
SMILESCc1nc2ncc(Cl)cc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C18H13ClF3N7O/c1-8-25-15-12(6-9(19)7-24-15)29(8)18-27-14(23)13(20)16(28-18)26-10-2-4-11(5-3-10)30-17(21)22/h2-7,17H,1H3,(H3,23,26,27,28)
InChIKeyHLIIRDRPNCAAIF-UHFFFAOYSA-N
XLogP4.24
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.80
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine?
The IUPAC name of 2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine (CID 90178402) is 2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine.
What is the SMILES notation for 2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine?
The canonical SMILES for 2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine is Cc1nc2ncc(Cl)cc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine?
The InChIKey is HLIIRDRPNCAAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N7O/c1-8-25-15-12(6-9(19)7-24-15)29(8)18-27-14(23)13(20)16(28-18)26-10-2-4-11(5-3-10)30-17(21)22/h2-7,17H,1H3,(H3,23,26,27,28).
What are the key properties of 2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine?
2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine has a molecular weight of 435.80 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine is sourced from PubChem (CID 90178402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).