methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

C22H27N5O2 — CID 97250179

IUPACmethyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCCC[C@H]3c3ccc(C(C)C)cc3)ncnc21
InChIInChI=1S/C22H27N5O2/c1-15(2)16-7-9-17(10-8-16)19-6-4-5-11-26(19)21-18-12-25-27(13-20(28)29-3)22(18)24-14-23-21/h7-10,12,14-15,19H,4-6,11,13H2,1-3H3/t19-/m0/s1
InChIKeyXPDNBHJPWILDSN-IBGZPJMESA-N
MW393.49 g/mol
LogP3.85
Rot. Bonds5

About methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (PubChem CID 97250179) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
PubChem CID97250179
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Namemethyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCCC[C@H]3c3ccc(C(C)C)cc3)ncnc21
InChIInChI=1S/C22H27N5O2/c1-15(2)16-7-9-17(10-8-16)19-6-4-5-11-26(19)21-18-12-25-27(13-20(28)29-3)22(18)24-14-23-21/h7-10,12,14-15,19H,4-6,11,13H2,1-3H3/t19-/m0/s1
InChIKeyXPDNBHJPWILDSN-IBGZPJMESA-N
XLogP3.85
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 96542169
methyl 2-[4-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 86964216
methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 97223934
methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 119035225
4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 42891735
methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133362047
methyl 2-[4-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133324373
4-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 33379975
N-cycloheptyl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196299
N-butan-2-yl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196292
methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 86966526
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86777702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (CID 97250179) is methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(N3CCCC[C@H]3c3ccc(C(C)C)cc3)ncnc21.
What is the InChIKey of methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The InChIKey is XPDNBHJPWILDSN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15(2)16-7-9-17(10-8-16)19-6-4-5-11-26(19)21-18-12-25-27(13-20(28)29-3)22(18)24-14-23-21/h7-10,12,14-15,19H,4-6,11,13H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate has a molecular weight of 393.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 97250179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).