4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol

C29H32N4O2 — CID 146447287

IUPAC4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol
SMILESOc1cncnc1CC(CNC1CC1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H32N4O2/c34-29-19-30-21-32-28(29)17-26(18-31-27-11-12-27)25-9-7-23(8-10-25)2-1-22-3-5-24(6-4-22)20-33-13-15-35-16-14-33/h3-10,19,21,26-27,31,34H,11-18,20H2
InChIKeyUNRXIJPYBISQOG-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.49
Rot. Bonds8

About 4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol

4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol (PubChem CID 146447287) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol
PubChem CID146447287
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol
SMILESOc1cncnc1CC(CNC1CC1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H32N4O2/c34-29-19-30-21-32-28(29)17-26(18-31-27-11-12-27)25-9-7-23(8-10-25)2-1-22-3-5-24(6-4-22)20-33-13-15-35-16-14-33/h3-10,19,21,26-27,31,34H,11-18,20H2
InChIKeyUNRXIJPYBISQOG-UHFFFAOYSA-N
XLogP3.49
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-3-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447225
N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide
CID 146447116
4-[(2S)-3-[[(2R)-1-fluoropropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447091
4-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447376
3-[3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxypyrimidin-4-one
CID 175833922
4-[(2S)-3-[cyclopropyl(methyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447269
4-[3-(3-fluoroazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447155
1-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile
CID 146447406
5-hydroxy-4-[(2S)-3-(3-methoxyazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one
CID 146447220
5-hydroxy-6-[3-(2-methoxyethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-3H-pyridin-4-one
CID 167598579
6-[3-(2-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-3H-pyridin-4-one
CID 167628251
4-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447182

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol?
The IUPAC name of 4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol (CID 146447287) is 4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol.
What is the SMILES notation for 4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol?
The canonical SMILES for 4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol is Oc1cncnc1CC(CNC1CC1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol?
The InChIKey is UNRXIJPYBISQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c34-29-19-30-21-32-28(29)17-26(18-31-27-11-12-27)25-9-7-23(8-10-25)2-1-22-3-5-24(6-4-22)20-33-13-15-35-16-14-33/h3-10,19,21,26-27,31,34H,11-18,20H2.
What are the key properties of 4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol?
4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol has a molecular weight of 468.60 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]pyrimidin-5-ol is sourced from PubChem (CID 146447287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).