(3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one

C27H23N5O2 — CID 166766008

IUPAC(3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
SMILESCN1CCC[C@@](O)(C#Cc2cccc(-c3cc(-c4ccccc4)c4ncnc(N)c4n3)c2)C1=O
InChIInChI=1S/C27H23N5O2/c1-32-14-6-12-27(34,26(32)33)13-11-18-7-5-10-20(15-18)22-16-21(19-8-3-2-4-9-19)23-24(31-22)25(28)30-17-29-23/h2-5,7-10,15-17,34H,6,12,14H2,1H3,(H2,28,29,30)/t27-/m1/s1
InChIKeyRUIYDMIKSMSNGK-HHHXNRCGSA-N
MW449.51 g/mol
LogP3.28
Rot. Bonds2

About (3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one

(3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one (PubChem CID 166766008) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is (3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
PubChem CID166766008
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name(3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one
SMILESCN1CCC[C@@](O)(C#Cc2cccc(-c3cc(-c4ccccc4)c4ncnc(N)c4n3)c2)C1=O
InChIInChI=1S/C27H23N5O2/c1-32-14-6-12-27(34,26(32)33)13-11-18-7-5-10-20(15-18)22-16-21(19-8-3-2-4-9-19)23-24(31-22)25(28)30-17-29-23/h2-5,7-10,15-17,34H,6,12,14H2,1H3,(H2,28,29,30)/t27-/m1/s1
InChIKeyRUIYDMIKSMSNGK-HHHXNRCGSA-N
XLogP3.28
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one?
The IUPAC name of (3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one (CID 166766008) is (3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one.
What is the SMILES notation for (3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one?
The canonical SMILES for (3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one is CN1CCC[C@@](O)(C#Cc2cccc(-c3cc(-c4ccccc4)c4ncnc(N)c4n3)c2)C1=O.
What is the InChIKey of (3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one?
The InChIKey is RUIYDMIKSMSNGK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-32-14-6-12-27(34,26(32)33)13-11-18-7-5-10-20(15-18)22-16-21(19-8-3-2-4-9-19)23-24(31-22)25(28)30-17-29-23/h2-5,7-10,15-17,34H,6,12,14H2,1H3,(H2,28,29,30)/t27-/m1/s1.
What are the key properties of (3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one?
(3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one has a molecular weight of 449.51 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[3-(4-amino-8-phenylpyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpiperidin-2-one is sourced from PubChem (CID 166766008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).