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

C21H18F3N7O2 — CID 71201858

IUPACmethyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N
InChIInChI=1S/C21H18F3N7O2/c1-30(21(32)33-2)17-18(25)27-20(28-19(17)26)31-15-6-4-3-5-10(15)14(29-31)9-11-12(22)7-8-13(23)16(11)24/h3-8H,9H2,1-2H3,(H4,25,26,27,28)
InChIKeyPGCQWDDDICUZJQ-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.19
Rot. Bonds4

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

methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 71201858) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID71201858
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Namemethyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N
InChIInChI=1S/C21H18F3N7O2/c1-30(21(32)33-2)17-18(25)27-20(28-19(17)26)31-15-6-4-3-5-10(15)14(29-31)9-11-12(22)7-8-13(23)16(11)24/h3-8H,9H2,1-2H3,(H4,25,26,27,28)
InChIKeyPGCQWDDDICUZJQ-UHFFFAOYSA-N
XLogP3.19
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 71201858) is methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is PGCQWDDDICUZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-30(21(32)33-2)17-18(25)27-20(28-19(17)26)31-15-6-4-3-5-10(15)14(29-31)9-11-12(22)7-8-13(23)16(11)24/h3-8H,9H2,1-2H3,(H4,25,26,27,28).
What are the key properties of methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 457.42 g/mol, XLogP of 3.19, 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-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 71201858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).