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

C21H18F3N7O2 — CID 123509021

IUPAC[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N
InChIInChI=1S/C21H18F3N7O2/c1-2-27-21(32)33-17-18(25)28-20(29-19(17)26)31-15-6-4-3-5-10(15)14(30-31)9-11-12(22)7-8-13(23)16(11)24/h3-8H,2,9H2,1H3,(H,27,32)(H4,25,26,28,29)
InChIKeySBDZVBPNQXXXGM-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.10
Rot. Bonds5

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

[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate (PubChem CID 123509021) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is [4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate
PubChem CID123509021
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N
InChIInChI=1S/C21H18F3N7O2/c1-2-27-21(32)33-17-18(25)28-20(29-19(17)26)31-15-6-4-3-5-10(15)14(30-31)9-11-12(22)7-8-13(23)16(11)24/h3-8H,2,9H2,1H3,(H,27,32)(H4,25,26,28,29)
InChIKeySBDZVBPNQXXXGM-UHFFFAOYSA-N
XLogP3.10
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
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 [4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate?
The IUPAC name of [4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate (CID 123509021) is [4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate.
What is the SMILES notation for [4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate?
The canonical SMILES for [4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate is CCNC(=O)Oc1c(N)nc(-n2nc(Cc3c(F)ccc(F)c3F)c3ccccc32)nc1N.
What is the InChIKey of [4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate?
The InChIKey is SBDZVBPNQXXXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-2-27-21(32)33-17-18(25)28-20(29-19(17)26)31-15-6-4-3-5-10(15)14(30-31)9-11-12(22)7-8-13(23)16(11)24/h3-8H,2,9H2,1H3,(H,27,32)(H4,25,26,28,29).
What are the key properties of [4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate?
[4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate has a molecular weight of 457.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diamino-2-[3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]pyrimidin-5-yl] N-ethylcarbamate is sourced from PubChem (CID 123509021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).