5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one

C32H33N5O3 — CID 142470912

IUPAC5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(CNCc2cccnc2)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C32H33N5O3/c38-31-30(35-23-36-32(31)39)29(21-34-20-28-2-1-13-33-19-28)18-26-9-5-24(6-10-26)3-4-25-7-11-27(12-8-25)22-37-14-16-40-17-15-37/h1-2,5-13,19,23,29,34,38H,14-18,20-22H2,(H,35,36,39)
InChIKeyBEFZEIUYRGSJCR-UHFFFAOYSA-N
MW535.65 g/mol
LogP3.22
Rot. Bonds9

About 5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one

5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one (PubChem CID 142470912) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one
PubChem CID142470912
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(CNCc2cccnc2)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C32H33N5O3/c38-31-30(35-23-36-32(31)39)29(21-34-20-28-2-1-13-33-19-28)18-26-9-5-24(6-10-26)3-4-25-7-11-27(12-8-25)22-37-14-16-40-17-15-37/h1-2,5-13,19,23,29,34,38H,14-18,20-22H2,(H,35,36,39)
InChIKeyBEFZEIUYRGSJCR-UHFFFAOYSA-N
XLogP3.22
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one (CID 142470912) is 5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(C(CNCc2cccnc2)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O.
What is the InChIKey of 5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one?
The InChIKey is BEFZEIUYRGSJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c38-31-30(35-23-36-32(31)39)29(21-34-20-28-2-1-13-33-19-28)18-26-9-5-24(6-10-26)3-4-25-7-11-27(12-8-25)22-37-14-16-40-17-15-37/h1-2,5-13,19,23,29,34,38H,14-18,20-22H2,(H,35,36,39).
What are the key properties of 5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one?
5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one has a molecular weight of 535.65 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(pyridin-3-ylmethylamino)propan-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 142470912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).