6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C14H14ClN5O2 — CID 135993692

IUPAC6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(NC[C@H](O)c3ccc(Cl)cc3)nc21
InChIInChI=1S/C14H14ClN5O2/c1-20-12-10(6-17-20)13(22)19-14(18-12)16-7-11(21)8-2-4-9(15)5-3-8/h2-6,11,21H,7H2,1H3,(H2,16,18,19,22)/t11-/m0/s1
InChIKeyPBMLDJQCOAYXKJ-NSHDSACASA-N
MW319.75 g/mol
LogP1.46
Rot. Bonds4

About 6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135993692) has the molecular formula C14H14ClN5O2 and a molecular weight of 319.75 g/mol. Its IUPAC name is 6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135993692
Molecular FormulaC14H14ClN5O2
Molecular Weight319.75 g/mol
Exact Mass319.08
IUPAC Name6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(NC[C@H](O)c3ccc(Cl)cc3)nc21
InChIInChI=1S/C14H14ClN5O2/c1-20-12-10(6-17-20)13(22)19-14(18-12)16-7-11(21)8-2-4-9(15)5-3-8/h2-6,11,21H,7H2,1H3,(H2,16,18,19,22)/t11-/m0/s1
InChIKeyPBMLDJQCOAYXKJ-NSHDSACASA-N
XLogP1.46
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135993692) is 6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(NC[C@H](O)c3ccc(Cl)cc3)nc21.
What is the InChIKey of 6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PBMLDJQCOAYXKJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H14ClN5O2/c1-20-12-10(6-17-20)13(22)19-14(18-12)16-7-11(21)8-2-4-9(15)5-3-8/h2-6,11,21H,7H2,1H3,(H2,16,18,19,22)/t11-/m0/s1.
What are the key properties of 6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 319.75 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135993692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).