N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide

C29H31F2N5O3 — CID 142470884

IUPACN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide
SMILESO=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CCN3CCNCC3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C29H31F2N5O3/c30-25(31)18-33-28(38)24(26-27(37)29(39)35-19-34-26)17-23-9-7-21(8-10-23)2-1-20-3-5-22(6-4-20)11-14-36-15-12-32-13-16-36/h3-10,19,24-25,32,37H,11-18H2,(H,33,38)(H,34,35,39)
InChIKeyBMEBDJIKKXFOAY-UHFFFAOYSA-N
MW535.60 g/mol
LogP2.03
Rot. Bonds9

About N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide

N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide (PubChem CID 142470884) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide
PubChem CID142470884
Molecular FormulaC29H31F2N5O3
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC NameN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide
SMILESO=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CCN3CCNCC3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C29H31F2N5O3/c30-25(31)18-33-28(38)24(26-27(37)29(39)35-19-34-26)17-23-9-7-21(8-10-23)2-1-20-3-5-22(6-4-20)11-14-36-15-12-32-13-16-36/h3-10,19,24-25,32,37H,11-18H2,(H,33,38)(H,34,35,39)
InChIKeyBMEBDJIKKXFOAY-UHFFFAOYSA-N
XLogP2.03
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 52.03
H-Bond Donors ≤ 54
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-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide (CID 142470884) is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide is O=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(CCN3CCNCC3)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide?
The InChIKey is BMEBDJIKKXFOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c30-25(31)18-33-28(38)24(26-27(37)29(39)35-19-34-26)17-23-9-7-21(8-10-23)2-1-20-3-5-22(6-4-20)11-14-36-15-12-32-13-16-36/h3-10,19,24-25,32,37H,11-18H2,(H,33,38)(H,34,35,39).
What are the key properties of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide?
N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide has a molecular weight of 535.60 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(2-piperazin-1-ylethyl)phenyl]ethynyl]phenyl]propanamide is sourced from PubChem (CID 142470884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).