[3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate

C25H27ClF3N7O2 — CID 69245108

IUPAC[3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate
SMILESCCN(CC)C(C#Cc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12)OC(=O)C(F)(F)F
InChIInChI=1S/C25H27ClF3N7O2/c1-4-34(5-2)20(38-24(37)25(27,28)29)9-8-18-21-22(33-32-18)30-15-31-23(21)36-12-10-35(11-13-36)19-14-17(26)7-6-16(19)3/h6-7,14-15,20H,4-5,10-13H2,1-3H3,(H,30,31,32,33)
InChIKeySVXAYIMKDJTFMD-UHFFFAOYSA-N
MW549.99 g/mol
LogP3.77
Rot. Bonds6

About [3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate

[3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate (PubChem CID 69245108) has the molecular formula C25H27ClF3N7O2 and a molecular weight of 549.99 g/mol. Its IUPAC name is [3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate
PubChem CID69245108
Molecular FormulaC25H27ClF3N7O2
Molecular Weight549.99 g/mol
Exact Mass549.19
IUPAC Name[3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate
SMILESCCN(CC)C(C#Cc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12)OC(=O)C(F)(F)F
InChIInChI=1S/C25H27ClF3N7O2/c1-4-34(5-2)20(38-24(37)25(27,28)29)9-8-18-21-22(33-32-18)30-15-31-23(21)36-12-10-35(11-13-36)19-14-17(26)7-6-16(19)3/h6-7,14-15,20H,4-5,10-13H2,1-3H3,(H,30,31,32,33)
InChIKeySVXAYIMKDJTFMD-UHFFFAOYSA-N
XLogP3.77
TPSA90.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate (CID 69245108) is [3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate is CCN(CC)C(C#Cc1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12)OC(=O)C(F)(F)F.
What is the InChIKey of [3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate?
The InChIKey is SVXAYIMKDJTFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2/c1-4-34(5-2)20(38-24(37)25(27,28)29)9-8-18-21-22(33-32-18)30-15-31-23(21)36-12-10-35(11-13-36)19-14-17(26)7-6-16(19)3/h6-7,14-15,20H,4-5,10-13H2,1-3H3,(H,30,31,32,33).
What are the key properties of [3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate?
[3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate has a molecular weight of 549.99 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-(diethylamino)prop-2-ynyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69245108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).