1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea

C23H23FN6O3 — CID 135423938

IUPAC1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea
SMILESCCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C23H23FN6O3/c1-4-11-33-18-10-9-16(26-23(32)25-15-7-5-14(24)6-8-15)12-17(18)20-27-21-19(22(31)28-20)13(2)29-30(21)3/h5-10,12H,4,11H2,1-3H3,(H2,25,26,32)(H,27,28,31)
InChIKeyDUHSRERDUDMRPS-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.20
Rot. Bonds6

About 1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea

1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea (PubChem CID 135423938) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea
PubChem CID135423938
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea
SMILESCCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C23H23FN6O3/c1-4-11-33-18-10-9-16(26-23(32)25-15-7-5-14(24)6-8-15)12-17(18)20-27-21-19(22(31)28-20)13(2)29-30(21)3/h5-10,12H,4,11H2,1-3H3,(H2,25,26,32)(H,27,28,31)
InChIKeyDUHSRERDUDMRPS-UHFFFAOYSA-N
XLogP4.20
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea (CID 135423938) is 1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea is CCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of 1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea?
The InChIKey is DUHSRERDUDMRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-4-11-33-18-10-9-16(26-23(32)25-15-7-5-14(24)6-8-15)12-17(18)20-27-21-19(22(31)28-20)13(2)29-30(21)3/h5-10,12H,4,11H2,1-3H3,(H2,25,26,32)(H,27,28,31).
What are the key properties of 1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea?
1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea has a molecular weight of 450.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 135423938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).