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

C21H17ClF3N7O2 — CID 71201860

IUPACmethyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-n2nc(Cc3cc(F)cc(F)c3F)c3cc(Cl)ccc32)nc1N
InChIInChI=1S/C21H17ClF3N7O2/c1-31(21(33)34-2)17-18(26)28-20(29-19(17)27)32-15-4-3-10(22)7-12(15)14(30-32)6-9-5-11(23)8-13(24)16(9)25/h3-5,7-8H,6H2,1-2H3,(H4,26,27,28,29)
InChIKeyNWMHZSOEMCGTQV-UHFFFAOYSA-N
MW491.86 g/mol
LogP3.84
Rot. Bonds4

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

methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 71201860) 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-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID71201860
Molecular FormulaC21H17ClF3N7O2
Molecular Weight491.86 g/mol
Exact Mass491.11
IUPAC Namemethyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-n2nc(Cc3cc(F)cc(F)c3F)c3cc(Cl)ccc32)nc1N
InChIInChI=1S/C21H17ClF3N7O2/c1-31(21(33)34-2)17-18(26)28-20(29-19(17)27)32-15-4-3-10(22)7-12(15)14(30-32)6-9-5-11(23)8-13(24)16(9)25/h3-5,7-8H,6H2,1-2H3,(H4,26,27,28,29)
InChIKeyNWMHZSOEMCGTQV-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 71201860) is methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-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-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-n2nc(Cc3cc(F)cc(F)c3F)c3cc(Cl)ccc32)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is NWMHZSOEMCGTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O2/c1-31(21(33)34-2)17-18(26)28-20(29-19(17)27)32-15-4-3-10(22)7-12(15)14(30-32)6-9-5-11(23)8-13(24)16(9)25/h3-5,7-8H,6H2,1-2H3,(H4,26,27,28,29).
What are the key properties of methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[5-chloro-3-[(2,3,5-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-[(2,3,5-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 71201860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).