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

C26H29ClN6O3 — CID 166664132

IUPAC3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(O)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIInChI=1S/C26H29ClN6O3/c1-31-24(18-4-2-17(13-28)3-5-18)22-23(30-31)25(35)33(16-29-22)15-26(36)8-10-32(11-9-26)14-19-6-7-20(34)12-21(19)27/h2-7,12,16,34,36H,8-11,13-15,28H2,1H3
InChIKeyJRTGDXVMZLITQI-UHFFFAOYSA-N
MW509.01 g/mol
LogP2.64
Rot. Bonds6

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

3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 166664132) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID166664132
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(O)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIInChI=1S/C26H29ClN6O3/c1-31-24(18-4-2-17(13-28)3-5-18)22-23(30-31)25(35)33(16-29-22)15-26(36)8-10-32(11-9-26)14-19-6-7-20(34)12-21(19)27/h2-7,12,16,34,36H,8-11,13-15,28H2,1H3
InChIKeyJRTGDXVMZLITQI-UHFFFAOYSA-N
XLogP2.64
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 166664132) is 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(O)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is JRTGDXVMZLITQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-31-24(18-4-2-17(13-28)3-5-18)22-23(30-31)25(35)33(16-29-22)15-26(36)8-10-32(11-9-26)14-19-6-7-20(34)12-21(19)27/h2-7,12,16,34,36H,8-11,13-15,28H2,1H3.
What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 509.01 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 166664132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).