N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide

C24H26ClFN6O3 — CID 134308914

IUPACN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cc(NC(C)=O)ccc2F)n1
InChIInChI=1S/C24H26ClFN6O3/c1-15(33)28-16-4-6-19(26)21(12-16)35-23-18(25)14-27-24(30-23)29-20-7-5-17(13-22(20)34-3)32-10-8-31(2)9-11-32/h4-7,12-14H,8-11H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKeyFRDREZPQFFMHNB-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.52
Rot. Bonds7

About N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide

N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide (PubChem CID 134308914) has the molecular formula C24H26ClFN6O3 and a molecular weight of 500.96 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
PubChem CID134308914
Molecular FormulaC24H26ClFN6O3
Molecular Weight500.96 g/mol
Exact Mass500.17
IUPAC NameN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cc(NC(C)=O)ccc2F)n1
InChIInChI=1S/C24H26ClFN6O3/c1-15(33)28-16-4-6-19(26)21(12-16)35-23-18(25)14-27-24(30-23)29-20-7-5-17(13-22(20)34-3)32-10-8-31(2)9-11-32/h4-7,12-14H,8-11H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKeyFRDREZPQFFMHNB-UHFFFAOYSA-N
XLogP4.52
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide
CID 123510117
(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide
CID 118736541
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
CID 90655433
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 86729636
N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443
1-[4-[4-[[5-chloro-4-(2-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 86729634
N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
CID 164615213
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide?
The IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide (CID 134308914) is N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide.
What is the SMILES notation for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide?
The canonical SMILES for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cc(NC(C)=O)ccc2F)n1.
What is the InChIKey of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide?
The InChIKey is FRDREZPQFFMHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O3/c1-15(33)28-16-4-6-19(26)21(12-16)35-23-18(25)14-27-24(30-23)29-20-7-5-17(13-22(20)34-3)32-10-8-31(2)9-11-32/h4-7,12-14H,8-11H2,1-3H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide?
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide has a molecular weight of 500.96 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide is sourced from PubChem (CID 134308914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).