N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide

C26H27FN6O4 — CID 90331115

IUPACN-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1F
InChIInChI=1S/C26H27FN6O4/c1-4-24(35)29-20-7-5-6-8-22(20)37-25-19(27)16-28-26(31-25)30-21-10-9-18(15-23(21)36-3)33-13-11-32(12-14-33)17(2)34/h4-10,15-16H,1,11-14H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyPXDJDRILLFZGOC-UHFFFAOYSA-N
MW506.54 g/mol
LogP3.95
Rot. Bonds8

About N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 90331115) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID90331115
Molecular FormulaC26H27FN6O4
Molecular Weight506.54 g/mol
Exact Mass506.21
IUPAC NameN-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1F
InChIInChI=1S/C26H27FN6O4/c1-4-24(35)29-20-7-5-6-8-22(20)37-25-19(27)16-28-26(31-25)30-21-10-9-18(15-23(21)36-3)33-13-11-32(12-14-33)17(2)34/h4-10,15-16H,1,11-14H2,2-3H3,(H,29,35)(H,28,30,31)
InChIKeyPXDJDRILLFZGOC-UHFFFAOYSA-N
XLogP3.95
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 90331115) is N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)ncc1F.
What is the InChIKey of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is PXDJDRILLFZGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-4-24(35)29-20-7-5-6-8-22(20)37-25-19(27)16-28-26(31-25)30-21-10-9-18(15-23(21)36-3)33-13-11-32(12-14-33)17(2)34/h4-10,15-16H,1,11-14H2,2-3H3,(H,29,35)(H,28,30,31).
What are the key properties of N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 506.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 90331115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).