4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde

C23H25F3N8OS — CID 126535576

IUPAC4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIInChI=1S/C23H25F3N8OS/c24-23(25,26)20-19(36-22(32-20)29-15-3-1-2-4-15)17-7-8-27-21(30-17)31-18-6-5-16(13-28-18)34-11-9-33(14-35)10-12-34/h5-8,13-15H,1-4,9-12H2,(H,29,32)(H,27,28,30,31)
InChIKeyXLZANAXESDHDPY-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.39
Rot. Bonds7

About 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde

4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde (PubChem CID 126535576) has the molecular formula C23H25F3N8OS and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde
PubChem CID126535576
Molecular FormulaC23H25F3N8OS
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIInChI=1S/C23H25F3N8OS/c24-23(25,26)20-19(36-22(32-20)29-15-3-1-2-4-15)17-7-8-27-21(30-17)31-18-6-5-16(13-28-18)34-11-9-33(14-35)10-12-34/h5-8,13-15H,1-4,9-12H2,(H,29,32)(H,27,28,30,31)
InChIKeyXLZANAXESDHDPY-UHFFFAOYSA-N
XLogP4.39
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde with MolForge

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Related Compounds

4-[6-[[4-(6-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde
CID 155572981
3-cyclopentyl-4-methyl-5-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-one
CID 135286405
[4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone
CID 172570530
tert-butyl 4-[6-[[4-(1-cyclopentyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 167438291
4-(cyclopentylamino)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbaldehyde
CID 10067549
4-(4-methyl-2-methylsulfanyl-1,3-thiazol-5-yl)-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 135286568
tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate
CID 87616889
N,N,4-trimethyl-5-[2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 126559115
N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]oxolane-2-carboxamide
CID 113026042
[4-(cyclopentylamino)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]methanol
CID 10248532
(2R)-2-hydroxy-1-[4-[6-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one
CID 68976081
1-[4-[6-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]propan-1-one
CID 155470966

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde (CID 126535576) is 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde is O=CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1.
What is the InChIKey of 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde?
The InChIKey is XLZANAXESDHDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8OS/c24-23(25,26)20-19(36-22(32-20)29-15-3-1-2-4-15)17-7-8-27-21(30-17)31-18-6-5-16(13-28-18)34-11-9-33(14-35)10-12-34/h5-8,13-15H,1-4,9-12H2,(H,29,32)(H,27,28,30,31).
What are the key properties of 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde?
4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde has a molecular weight of 518.57 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-[2-(cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 126535576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).