2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

C22H25F3N8O2 — CID 134555264

IUPAC2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESOC(c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCOCC2)n1)C(F)(F)F
InChIInChI=1S/C22H25F3N8O2/c23-22(24,25)19(34)16-11-14-12-28-21(31-18(14)20(29-16)33-7-9-35-10-8-33)30-17-2-1-15(13-27-17)32-5-3-26-4-6-32/h1-2,11-13,19,26,34H,3-10H2,(H,27,28,30,31)
InChIKeyGXCLWKZUKGNQQQ-UHFFFAOYSA-N
MW490.49 g/mol
LogP2.01
Rot. Bonds5

About 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 134555264) has the molecular formula C22H25F3N8O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
PubChem CID134555264
Molecular FormulaC22H25F3N8O2
Molecular Weight490.49 g/mol
Exact Mass490.21
IUPAC Name2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
SMILESOC(c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCOCC2)n1)C(F)(F)F
InChIInChI=1S/C22H25F3N8O2/c23-22(24,25)19(34)16-11-14-12-28-21(31-18(14)20(29-16)33-7-9-35-10-8-33)30-17-2-1-15(13-27-17)32-5-3-26-4-6-32/h1-2,11-13,19,26,34H,3-10H2,(H,27,28,30,31)
InChIKeyGXCLWKZUKGNQQQ-UHFFFAOYSA-N
XLogP2.01
TPSA111.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 134555264) is 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is OC(c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2c(N2CCOCC2)n1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
The InChIKey is GXCLWKZUKGNQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N8O2/c23-22(24,25)19(34)16-11-14-12-28-21(31-18(14)20(29-16)33-7-9-35-10-8-33)30-17-2-1-15(13-27-17)32-5-3-26-4-6-32/h1-2,11-13,19,26,34H,3-10H2,(H,27,28,30,31).
What are the key properties of 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?
2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 490.49 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[8-morpholin-4-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 134555264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).