6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C29H27ClFN5O3 — CID 167312272

IUPAC6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(F)cc1
InChIInChI=1S/C29H27ClFN5O3/c1-34-27(19-6-8-22(31)9-7-19)25-26(33-34)28(37)36(18-32-25)17-29(38)10-12-35(13-11-29)16-21-5-4-20(15-23(21)30)24-3-2-14-39-24/h2-9,14-15,18,38H,10-13,16-17H2,1H3
InChIKeyQRSMRDQGARXWNY-UHFFFAOYSA-N
MW548.02 g/mol
LogP4.88
Rot. Bonds6

About 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one

6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 167312272) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID167312272
Molecular FormulaC29H27ClFN5O3
Molecular Weight548.02 g/mol
Exact Mass547.18
IUPAC Name6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(F)cc1
InChIInChI=1S/C29H27ClFN5O3/c1-34-27(19-6-8-22(31)9-7-19)25-26(33-34)28(37)36(18-32-25)17-29(38)10-12-35(13-11-29)16-21-5-4-20(15-23(21)30)24-3-2-14-39-24/h2-9,14-15,18,38H,10-13,16-17H2,1H3
InChIKeyQRSMRDQGARXWNY-UHFFFAOYSA-N
XLogP4.88
TPSA89.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.02
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 167312272) is 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(F)cc1.
What is the InChIKey of 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is QRSMRDQGARXWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c1-34-27(19-6-8-22(31)9-7-19)25-26(33-34)28(37)36(18-32-25)17-29(38)10-12-35(13-11-29)16-21-5-4-20(15-23(21)30)24-3-2-14-39-24/h2-9,14-15,18,38H,10-13,16-17H2,1H3.
What are the key properties of 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 548.02 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-(4-fluorophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 167312272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).