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

C21H17ClF3N7O2 — CID 71201855

IUPACmethyl N-[4,6-diamino-2-[5-chloro-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)c3cc(Cl)ccc32)nc1N
InChIInChI=1S/C21H17ClF3N7O2/c1-31(21(33)34-2)17-18(26)28-20(29-19(17)27)32-15-6-3-9(22)7-11(15)14(30-32)8-10-12(23)4-5-13(24)16(10)25/h3-7H,8H2,1-2H3,(H4,26,27,28,29)
InChIKeyAHIHSUTZHZEZJO-UHFFFAOYSA-N
MW491.86 g/mol
LogP3.84
Rot. Bonds4

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

methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 71201855) has the molecular formula C21H17ClF3N7O2 and a molecular weight of 491.86 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID71201855
Molecular FormulaC21H17ClF3N7O2
Molecular Weight491.86 g/mol
Exact Mass491.11
IUPAC Namemethyl N-[4,6-diamino-2-[5-chloro-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)c3cc(Cl)ccc32)nc1N
InChIInChI=1S/C21H17ClF3N7O2/c1-31(21(33)34-2)17-18(26)28-20(29-19(17)27)32-15-6-3-9(22)7-11(15)14(30-32)8-10-12(23)4-5-13(24)16(10)25/h3-7H,8H2,1-2H3,(H4,26,27,28,29)
InChIKeyAHIHSUTZHZEZJO-UHFFFAOYSA-N
XLogP3.84
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 53.84
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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Related Compounds

methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]carbamate
CID 71201854
methyl N-[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 71201858
methyl N-[4,6-diamino-2-[3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 71201861
6-amino-7-ethyl-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-9H-purin-8-one
CID 162644124
methyl N-[4,6-diamino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 162651366
methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 162653002
methyl N-[4,6-diamino-2-[3-[(2,3-difluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 162657701
6-amino-2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one
CID 162659623
methyl N-[4,6-diamino-2-[5-fluoro-3-[(2-fluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 162668151
6-amino-2-[5-chloro-3-[(2-fluorophenyl)methyl]indazol-1-yl]-7-methyl-9H-purin-8-one
CID 162669700
methyl N-[4,6-diamino-2-[3-[(2,5-difluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 162673389
4-amino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46209557

Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 71201855) is methyl N-[4,6-diamino-2-[5-chloro-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-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[5-chloro-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)c3cc(Cl)ccc32)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is AHIHSUTZHZEZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O2/c1-31(21(33)34-2)17-18(26)28-20(29-19(17)27)32-15-6-3-9(22)7-11(15)14(30-32)8-10-12(23)4-5-13(24)16(10)25/h3-7H,8H2,1-2H3,(H4,26,27,28,29).
What are the key properties of methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 491.86 g/mol, XLogP of 3.84, 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-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 71201855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).