2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate

C24H32FN9O2 — CID 146514275

IUPAC2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC1CN(c2ccc(-c3n[nH]c4cnc(N5C(C)CN(C(=O)OCCF)CC5C)nc34)cn2)CCN1
InChIInChI=1S/C24H32FN9O2/c1-15-12-32(8-7-26-15)20-5-4-18(10-27-20)21-22-19(30-31-21)11-28-23(29-22)34-16(2)13-33(14-17(34)3)24(35)36-9-6-25/h4-5,10-11,15-17,26H,6-9,12-14H2,1-3H3,(H,30,31)
InChIKeyMFBGSEULLCUEGY-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.22
Rot. Bonds5

About 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate

2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 146514275) has the molecular formula C24H32FN9O2 and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID146514275
Molecular FormulaC24H32FN9O2
Molecular Weight497.58 g/mol
Exact Mass497.27
IUPAC Name2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC1CN(c2ccc(-c3n[nH]c4cnc(N5C(C)CN(C(=O)OCCF)CC5C)nc34)cn2)CCN1
InChIInChI=1S/C24H32FN9O2/c1-15-12-32(8-7-26-15)20-5-4-18(10-27-20)21-22-19(30-31-21)11-28-23(29-22)34-16(2)13-33(14-17(34)3)24(35)36-9-6-25/h4-5,10-11,15-17,26H,6-9,12-14H2,1-3H3,(H,30,31)
InChIKeyMFBGSEULLCUEGY-UHFFFAOYSA-N
XLogP2.22
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448846
3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 146514156
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidine
CID 146448838
(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448895
methyl 4-[3-(6-fluoro-3-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514277
(1R,5S)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2-oxa-8-azabicyclo[3.2.1]octane
CID 146514080
4-[(1S,5R)-8-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile
CID 146449036
methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514285
2-[3-[4-[5-[(2R,6S)-2,6-dimethylpiperazin-1-yl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]pyrrolidin-1-yl]ethanol
CID 175993838
(3S)-3-methyl-1-(5-methyl-2-pyridinyl)piperazine
CID 94450647
(3S)-1-(5-chloro-2-pyridinyl)-3-methylpiperazine
CID 94450635
4-[5-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide
CID 134327160

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate (CID 146514275) is 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate is CC1CN(c2ccc(-c3n[nH]c4cnc(N5C(C)CN(C(=O)OCCF)CC5C)nc34)cn2)CCN1.
What is the InChIKey of 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is MFBGSEULLCUEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN9O2/c1-15-12-32(8-7-26-15)20-5-4-18(10-27-20)21-22-19(30-31-21)11-28-23(29-22)34-16(2)13-33(14-17(34)3)24(35)36-9-6-25/h4-5,10-11,15-17,26H,6-9,12-14H2,1-3H3,(H,30,31).
What are the key properties of 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 497.58 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 3,5-dimethyl-4-[3-[6-(3-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146514275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).