5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C26H29FN6O3 — CID 135879516

IUPAC5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCn1nc(-c2cccc(O)c2)c2nc(N(CCCN3CCOCC3)Cc3ccc(F)cc3)[nH]c(=O)c21
InChIInChI=1S/C26H29FN6O3/c1-31-24-23(22(30-31)19-4-2-5-21(34)16-19)28-26(29-25(24)35)33(17-18-6-8-20(27)9-7-18)11-3-10-32-12-14-36-15-13-32/h2,4-9,16,34H,3,10-15,17H2,1H3,(H,28,29,35)
InChIKeyHDAYWCYXAPCPCV-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.90
Rot. Bonds8

About 5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135879516) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135879516
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Name5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCn1nc(-c2cccc(O)c2)c2nc(N(CCCN3CCOCC3)Cc3ccc(F)cc3)[nH]c(=O)c21
InChIInChI=1S/C26H29FN6O3/c1-31-24-23(22(30-31)19-4-2-5-21(34)16-19)28-26(29-25(24)35)33(17-18-6-8-20(27)9-7-18)11-3-10-32-12-14-36-15-13-32/h2,4-9,16,34H,3,10-15,17H2,1H3,(H,28,29,35)
InChIKeyHDAYWCYXAPCPCV-UHFFFAOYSA-N
XLogP2.90
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-(3-hydroxyphenyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451182
5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135879490
3-(3-Hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451184
5-(dipropylamino)-3-(3-methoxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135879464
5-(dipropylamino)-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135879468
5-[(4-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135879621
1-methyl-5-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135907906
1-methyl-5-[methyl-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135907918
3-(3-Hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414725
5-amino-1-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 156813047

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135879516) is 5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cn1nc(-c2cccc(O)c2)c2nc(N(CCCN3CCOCC3)Cc3ccc(F)cc3)[nH]c(=O)c21.
What is the InChIKey of 5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HDAYWCYXAPCPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-31-24-23(22(30-31)19-4-2-5-21(34)16-19)28-26(29-25(24)35)33(17-18-6-8-20(27)9-7-18)11-3-10-32-12-14-36-15-13-32/h2,4-9,16,34H,3,10-15,17H2,1H3,(H,28,29,35).
What are the key properties of 5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 492.56 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-(3-hydroxyphenyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135879516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).