2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

C28H22ClN7O2 — CID 90232981

IUPAC2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1ncccc1CO)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H22ClN7O2/c1-17(34-26-20(25(30)32-16-33-26)12-13-22-18(15-37)7-6-14-31-22)27-35-23-11-5-10-21(29)24(23)28(38)36(27)19-8-3-2-4-9-19/h2-11,14,16-17,37H,15H2,1H3,(H3,30,32,33,34)/t17-/m0/s1
InChIKeyAOBMYOJPFRXFGK-KRWDZBQOSA-N
MW523.98 g/mol
LogP3.87
Rot. Bonds5

About 2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one

2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 90232981) has the molecular formula C28H22ClN7O2 and a molecular weight of 523.98 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
PubChem CID90232981
Molecular FormulaC28H22ClN7O2
Molecular Weight523.98 g/mol
Exact Mass523.15
IUPAC Name2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
SMILESC[C@H](Nc1ncnc(N)c1C#Cc1ncccc1CO)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H22ClN7O2/c1-17(34-26-20(25(30)32-16-33-26)12-13-22-18(15-37)7-6-14-31-22)27-35-23-11-5-10-21(29)24(23)28(38)36(27)19-8-3-2-4-9-19/h2-11,14,16-17,37H,15H2,1H3,(H3,30,32,33,34)/t17-/m0/s1
InChIKeyAOBMYOJPFRXFGK-KRWDZBQOSA-N
XLogP3.87
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (CID 90232981) is 2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1ncccc1CO)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The InChIKey is AOBMYOJPFRXFGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H22ClN7O2/c1-17(34-26-20(25(30)32-16-33-26)12-13-22-18(15-37)7-6-14-31-22)27-35-23-11-5-10-21(29)24(23)28(38)36(27)19-8-3-2-4-9-19/h2-11,14,16-17,37H,15H2,1H3,(H3,30,32,33,34)/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 523.98 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-[2-[3-(hydroxymethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90232981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).