2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C20H17Cl2F4N7O2 — CID 46175090

IUPAC2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)n1)CN(C(=O)NCC(F)(F)F)C2
InChIInChI=1S/C20H17Cl2F4N7O2/c21-10-3-13(22)16(15(4-10)35-2-1-33-6-11(23)5-29-33)17-12-7-32(8-14(12)30-18(27)31-17)19(34)28-9-20(24,25)26/h3-6H,1-2,7-9H2,(H,28,34)(H2,27,30,31)
InChIKeyLEXXECNYBXJPMG-UHFFFAOYSA-N
MW534.30 g/mol
LogP4.03
Rot. Bonds6

About 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 46175090) has the molecular formula C20H17Cl2F4N7O2 and a molecular weight of 534.30 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID46175090
Molecular FormulaC20H17Cl2F4N7O2
Molecular Weight534.30 g/mol
Exact Mass533.08
IUPAC Name2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESNc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)n1)CN(C(=O)NCC(F)(F)F)C2
InChIInChI=1S/C20H17Cl2F4N7O2/c21-10-3-13(22)16(15(4-10)35-2-1-33-6-11(23)5-29-33)17-12-7-32(8-14(12)30-18(27)31-17)19(34)28-9-20(24,25)26/h3-6H,1-2,7-9H2,(H,28,34)(H2,27,30,31)
InChIKeyLEXXECNYBXJPMG-UHFFFAOYSA-N
XLogP4.03
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.30
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 46175090) is 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)n1)CN(C(=O)NCC(F)(F)F)C2.
What is the InChIKey of 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is LEXXECNYBXJPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F4N7O2/c21-10-3-13(22)16(15(4-10)35-2-1-33-6-11(23)5-29-33)17-12-7-32(8-14(12)30-18(27)31-17)19(34)28-9-20(24,25)26/h3-6H,1-2,7-9H2,(H,28,34)(H2,27,30,31).
What are the key properties of 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 534.30 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46175090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).