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

C21H19ClFN7O2 — CID 162651366

IUPACmethyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(Cl)ccc32)nc1N
InChIInChI=1S/C21H19ClFN7O2/c1-29(21(31)32-2)17-18(24)26-20(27-19(17)25)30-16-8-7-12(22)10-13(16)15(28-30)9-11-5-3-4-6-14(11)23/h3-8,10H,9H2,1-2H3,(H4,24,25,26,27)
InChIKeyFBJPSONFQFEOJL-UHFFFAOYSA-N
MW455.88 g/mol
LogP3.57
Rot. Bonds4

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

methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 162651366) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID162651366
Molecular FormulaC21H19ClFN7O2
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Namemethyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(Cl)ccc32)nc1N
InChIInChI=1S/C21H19ClFN7O2/c1-29(21(31)32-2)17-18(24)26-20(27-19(17)25)30-16-8-7-12(22)10-13(16)15(28-30)9-11-5-3-4-6-14(11)23/h3-8,10H,9H2,1-2H3,(H4,24,25,26,27)
InChIKeyFBJPSONFQFEOJL-UHFFFAOYSA-N
XLogP3.57
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.57
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-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 162651366) is methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-n2nc(Cc3ccccc3F)c3cc(Cl)ccc32)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is FBJPSONFQFEOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c1-29(21(31)32-2)17-18(24)26-20(27-19(17)25)30-16-8-7-12(22)10-13(16)15(28-30)9-11-5-3-4-6-14(11)23/h3-8,10H,9H2,1-2H3,(H4,24,25,26,27).
What are the key properties of methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 455.88 g/mol, XLogP of 3.57, 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-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 162651366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).