5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one

C21H26ClFN6O — CID 69325926

IUPAC5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCn1c(N2CCCN(Cc3c(F)cccc3Cl)CC2)nc2cnn(C)c2c1=O
InChIInChI=1S/C21H26ClFN6O/c1-3-8-29-20(30)19-18(13-24-26(19)2)25-21(29)28-10-5-9-27(11-12-28)14-15-16(22)6-4-7-17(15)23/h4,6-7,13H,3,5,8-12,14H2,1-2H3
InChIKeyHOPQDULWRSJDGG-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.04
Rot. Bonds5

About 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one

5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 69325926) has the molecular formula C21H26ClFN6O and a molecular weight of 432.93 g/mol. Its IUPAC name is 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID69325926
Molecular FormulaC21H26ClFN6O
Molecular Weight432.93 g/mol
Exact Mass432.18
IUPAC Name5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCn1c(N2CCCN(Cc3c(F)cccc3Cl)CC2)nc2cnn(C)c2c1=O
InChIInChI=1S/C21H26ClFN6O/c1-3-8-29-20(30)19-18(13-24-26(19)2)25-21(29)28-10-5-9-27(11-12-28)14-15-16(22)6-4-7-17(15)23/h4,6-7,13H,3,5,8-12,14H2,1-2H3
InChIKeyHOPQDULWRSJDGG-UHFFFAOYSA-N
XLogP3.04
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one (CID 69325926) is 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one is CCCn1c(N2CCCN(Cc3c(F)cccc3Cl)CC2)nc2cnn(C)c2c1=O.
What is the InChIKey of 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HOPQDULWRSJDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN6O/c1-3-8-29-20(30)19-18(13-24-26(19)2)25-21(29)28-10-5-9-27(11-12-28)14-15-16(22)6-4-7-17(15)23/h4,6-7,13H,3,5,8-12,14H2,1-2H3.
What are the key properties of 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 432.93 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1-methyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 69325926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).