methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate

C25H20ClF2N9O2 — CID 87755542

IUPACmethyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)N(Cc1ccc(Cl)nc1)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N
InChIInChI=1S/C25H20ClF2N9O2/c1-39-25(38)36(12-13-6-7-19(26)31-10-13)21-22(29)33-24(34-23(21)30)37-18-9-15(27)11-32-20(18)17(35-37)8-14-4-2-3-5-16(14)28/h2-7,9-11H,8,12H2,1H3,(H4,29,30,33,34)
InChIKeyMCUOJVWSFOOPAD-UHFFFAOYSA-N
MW551.95 g/mol
LogP4.07
Rot. Bonds6

About methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate

methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate (PubChem CID 87755542) has the molecular formula C25H20ClF2N9O2 and a molecular weight of 551.95 g/mol. Its IUPAC name is methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
PubChem CID87755542
Molecular FormulaC25H20ClF2N9O2
Molecular Weight551.95 g/mol
Exact Mass551.14
IUPAC Namemethyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)N(Cc1ccc(Cl)nc1)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N
InChIInChI=1S/C25H20ClF2N9O2/c1-39-25(38)36(12-13-6-7-19(26)31-10-13)21-22(29)33-24(34-23(21)30)37-18-9-15(27)11-32-20(18)17(35-37)8-14-4-2-3-5-16(14)28/h2-7,9-11H,8,12H2,1H3,(H4,29,30,33,34)
InChIKeyMCUOJVWSFOOPAD-UHFFFAOYSA-N
XLogP4.07
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.95
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate (CID 87755542) is methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate is COC(=O)N(Cc1ccc(Cl)nc1)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N.
What is the InChIKey of methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate?
The InChIKey is MCUOJVWSFOOPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N9O2/c1-39-25(38)36(12-13-6-7-19(26)31-10-13)21-22(29)33-24(34-23(21)30)37-18-9-15(27)11-32-20(18)17(35-37)8-14-4-2-3-5-16(14)28/h2-7,9-11H,8,12H2,1H3,(H4,29,30,33,34).
What are the key properties of methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate?
methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate has a molecular weight of 551.95 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(6-chloro-3-pyridinyl)methyl]-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 87755542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).