5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid

C20H21ClF6N8O4 — CID 86624992

IUPAC5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)COCCn1nc(CN2CCOCC2)c2nc(Cl)nc(Nc3ccncn3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20ClF3N8O2.C2HF3O2/c19-17-26-14-12(9-29-3-6-31-7-4-29)28-30(5-8-32-10-18(20,21)22)15(14)16(27-17)25-13-1-2-23-11-24-13;3-2(4,5)1(6)7/h1-2,11H,3-10H2,(H,23,24,25,26,27);(H,6,7)
InChIKeyCLSHNVHRCDWNOJ-UHFFFAOYSA-N
MW586.88 g/mol
LogP3.06
Rot. Bonds8

About 5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid

5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 86624992) has the molecular formula C20H21ClF6N8O4 and a molecular weight of 586.88 g/mol. Its IUPAC name is 5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
PubChem CID86624992
Molecular FormulaC20H21ClF6N8O4
Molecular Weight586.88 g/mol
Exact Mass586.13
IUPAC Name5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)COCCn1nc(CN2CCOCC2)c2nc(Cl)nc(Nc3ccncn3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20ClF3N8O2.C2HF3O2/c19-17-26-14-12(9-29-3-6-31-7-4-29)28-30(5-8-32-10-18(20,21)22)15(14)16(27-17)25-13-1-2-23-11-24-13;3-2(4,5)1(6)7/h1-2,11H,3-10H2,(H,23,24,25,26,27);(H,6,7)
InChIKeyCLSHNVHRCDWNOJ-UHFFFAOYSA-N
XLogP3.06
TPSA140.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.88
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid (CID 86624992) is 5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid is FC(F)(F)COCCn1nc(CN2CCOCC2)c2nc(Cl)nc(Nc3ccncn3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CLSHNVHRCDWNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N8O2.C2HF3O2/c19-17-26-14-12(9-29-3-6-31-7-4-29)28-30(5-8-32-10-18(20,21)22)15(14)16(27-17)25-13-1-2-23-11-24-13;3-2(4,5)1(6)7/h1-2,11H,3-10H2,(H,23,24,25,26,27);(H,6,7).
What are the key properties of 5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid?
5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 586.88 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(morpholin-4-ylmethyl)-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86624992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).