methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate

C21H20FN7O2 — CID 162653002

IUPACmethyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ccccc32)nc1N
InChIInChI=1S/C21H20FN7O2/c1-28(21(30)31-2)17-18(23)25-20(26-19(17)24)29-16-10-6-4-8-13(16)15(27-29)11-12-7-3-5-9-14(12)22/h3-10H,11H2,1-2H3,(H4,23,24,25,26)
InChIKeyBKDDYBPITCYRNY-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.91
Rot. Bonds4

About methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate

methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 162653002) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID162653002
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Namemethyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ccccc32)nc1N
InChIInChI=1S/C21H20FN7O2/c1-28(21(30)31-2)17-18(23)25-20(26-19(17)24)29-16-10-6-4-8-13(16)15(27-29)11-12-7-3-5-9-14(12)22/h3-10H,11H2,1-2H3,(H4,23,24,25,26)
InChIKeyBKDDYBPITCYRNY-UHFFFAOYSA-N
XLogP2.91
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 162653002) is methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ccccc32)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is BKDDYBPITCYRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c1-28(21(30)31-2)17-18(23)25-20(26-19(17)24)29-16-10-6-4-8-13(16)15(27-29)11-12-7-3-5-9-14(12)22/h3-10H,11H2,1-2H3,(H4,23,24,25,26).
What are the key properties of methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 421.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 162653002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).