1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one

C29H34ClN7O2 — CID 72703144

IUPAC1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3Cl)c2)CC1
InChIInChI=1S/C29H34ClN7O2/c1-3-27(38)37-13-11-22(12-14-37)32-23-5-4-6-25(19-23)39-28-26(30)20-31-29(34-28)33-21-7-9-24(10-8-21)36-17-15-35(2)16-18-36/h3-10,19-20,22,32H,1,11-18H2,2H3,(H,31,33,34)
InChIKeyXXMSYZCUXKXVGX-UHFFFAOYSA-N
MW548.09 g/mol
LogP5.01
Rot. Bonds8

About 1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 72703144) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one
PubChem CID72703144
Molecular FormulaC29H34ClN7O2
Molecular Weight548.09 g/mol
Exact Mass547.25
IUPAC Name1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3Cl)c2)CC1
InChIInChI=1S/C29H34ClN7O2/c1-3-27(38)37-13-11-22(12-14-37)32-23-5-4-6-25(19-23)39-28-26(30)20-31-29(34-28)33-21-7-9-24(10-8-21)36-17-15-35(2)16-18-36/h3-10,19-20,22,32H,1,11-18H2,2H3,(H,31,33,34)
InChIKeyXXMSYZCUXKXVGX-UHFFFAOYSA-N
XLogP5.01
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 72703146
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1-[3-[3-(2-anilino-5-chloropyrimidin-4-yl)oxyanilino]azetidin-1-yl]prop-2-en-1-one
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(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
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one (CID 72703144) is 1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3Cl)c2)CC1.
What is the InChIKey of 1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XXMSYZCUXKXVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-3-27(38)37-13-11-22(12-14-37)32-23-5-4-6-25(19-23)39-28-26(30)20-31-29(34-28)33-21-7-9-24(10-8-21)36-17-15-35(2)16-18-36/h3-10,19-20,22,32H,1,11-18H2,2H3,(H,31,33,34).
What are the key properties of 1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 548.09 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 72703144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).