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

C27H30FN5O3 — CID 146617392

IUPAC4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(CNCCF)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cn3)cc2)c1O
InChIInChI=1S/C27H30FN5O3/c28-9-10-29-17-23(25-26(34)27(35)32-19-31-25)15-21-3-1-20(2-4-21)5-7-24-8-6-22(16-30-24)18-33-11-13-36-14-12-33/h1-4,6,8,16,19,23,29,34H,9-15,17-18H2,(H,31,32,35)
InChIKeyCPTQNOXFTKPNRJ-UHFFFAOYSA-N
MW491.57 g/mol
LogP1.99
Rot. Bonds9

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

4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146617392) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID146617392
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(CNCCF)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cn3)cc2)c1O
InChIInChI=1S/C27H30FN5O3/c28-9-10-29-17-23(25-26(34)27(35)32-19-31-25)15-21-3-1-20(2-4-21)5-7-24-8-6-22(16-30-24)18-33-11-13-36-14-12-33/h1-4,6,8,16,19,23,29,34H,9-15,17-18H2,(H,31,32,35)
InChIKeyCPTQNOXFTKPNRJ-UHFFFAOYSA-N
XLogP1.99
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one
CID 142470956
5-hydroxy-4-[3-hydroxy-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]-1H-pyrimidin-6-one
CID 137230290
N-[3-[3-chloro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
CID 142470993
4-[(2S)-2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(3-fluoropropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447417
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-[2-(3-fluoropropylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447182
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
4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447196
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-[(3-fluorocyclobutyl)amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
CID 146447225
N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide
CID 146447747

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (CID 146617392) is 4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(C(CNCCF)Cc2ccc(C#Cc3ccc(CN4CCOCC4)cn3)cc2)c1O.
What is the InChIKey of 4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is CPTQNOXFTKPNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c28-9-10-29-17-23(25-26(34)27(35)32-19-31-25)15-21-3-1-20(2-4-21)5-7-24-8-6-22(16-30-24)18-33-11-13-36-14-12-33/h1-4,6,8,16,19,23,29,34H,9-15,17-18H2,(H,31,32,35).
What are the key properties of 4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 491.57 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoroethylamino)-3-[4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146617392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).