N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide

C23H22FN5O3 — CID 40908833

IUPACN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)cc1
InChIInChI=1S/C23H22FN5O3/c1-32-19-7-5-16(6-8-19)12-21(30)25-9-10-29-22-20(13-27-29)23(31)28(15-26-22)14-17-3-2-4-18(24)11-17/h2-8,11,13,15H,9-10,12,14H2,1H3,(H,25,30)
InChIKeyQSNLDJSULDYSPW-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.15
Rot. Bonds8

About N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide

N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 40908833) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
PubChem CID40908833
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC NameN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)cc1
InChIInChI=1S/C23H22FN5O3/c1-32-19-7-5-16(6-8-19)12-21(30)25-9-10-29-22-20(13-27-29)23(31)28(15-26-22)14-17-3-2-4-18(24)11-17/h2-8,11,13,15H,9-10,12,14H2,1H3,(H,25,30)
InChIKeyQSNLDJSULDYSPW-UHFFFAOYSA-N
XLogP2.15
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560290
(5S,7R)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136252896
4-methoxy-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869417
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
CID 155520832
N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560394
US10364238, Example 59
CID 121365158
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]acetamide
CID 126740697
3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1H-pyrazol-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307398
6-[(3S,4S)-1-(4-methoxybenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886496
N-[1-Ethyl-1-(4-methoxyphenyl)propyl]-7,7-dimethyl-5-phenyl-4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059349
4-methoxy-N-methyl-N-[1-[2-[(2-methylpyrazol-3-yl)amino]benzoyl]piperidin-4-yl]benzamide
CID 156010447

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide (CID 40908833) is N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4cccc(F)c4)cnc32)cc1.
What is the InChIKey of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is QSNLDJSULDYSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-32-19-7-5-16(6-8-19)12-21(30)25-9-10-29-22-20(13-27-29)23(31)28(15-26-22)14-17-3-2-4-18(24)11-17/h2-8,11,13,15H,9-10,12,14H2,1H3,(H,25,30).
What are the key properties of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide?
N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 435.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 40908833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).