N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide

C28H29FN4O4 — CID 142470877

IUPACN-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide
SMILESO=C(NCCF)C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C28H29FN4O4/c29-11-12-30-27(35)24(25-26(34)28(36)32-19-31-25)17-22-7-3-20(4-8-22)1-2-21-5-9-23(10-6-21)18-33-13-15-37-16-14-33/h3-10,19,24,34H,11-18H2,(H,30,35)(H,31,32,36)
InChIKeyJTRWFAKUMPDAKK-UHFFFAOYSA-N
MW504.56 g/mol
LogP2.12
Rot. Bonds8

About N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide

N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide (PubChem CID 142470877) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide
PubChem CID142470877
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC NameN-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide
SMILESO=C(NCCF)C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C28H29FN4O4/c29-11-12-30-27(35)24(25-26(34)28(36)32-19-31-25)17-22-7-3-20(4-8-22)1-2-21-5-9-23(10-6-21)18-33-13-15-37-16-14-33/h3-10,19,24,34H,11-18H2,(H,30,35)(H,31,32,36)
InChIKeyJTRWFAKUMPDAKK-UHFFFAOYSA-N
XLogP2.12
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 52.12
H-Bond Donors ≤ 53
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 N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide?
The IUPAC name of N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide (CID 142470877) is N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide.
What is the SMILES notation for N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide?
The canonical SMILES for N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide is O=C(NCCF)C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide?
The InChIKey is JTRWFAKUMPDAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c29-11-12-30-27(35)24(25-26(34)28(36)32-19-31-25)17-22-7-3-20(4-8-22)1-2-21-5-9-23(10-6-21)18-33-13-15-37-16-14-33/h3-10,19,24,34H,11-18H2,(H,30,35)(H,31,32,36).
What are the key properties of N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide?
N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide has a molecular weight of 504.56 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propanamide is sourced from PubChem (CID 142470877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).