1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one

C30H35N9O — CID 162356159

IUPAC1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)CC1
InChIInChI=1S/C30H35N9O/c1-3-27(40)38-15-13-25(14-16-38)39-28-26(34-30(39)33-22-7-5-4-6-8-22)21-31-29(35-28)32-23-9-11-24(12-10-23)37-19-17-36(2)18-20-37/h3-12,21,25H,1,13-20H2,2H3,(H,33,34)(H,31,32,35)
InChIKeyXETPQLUAHXKPDI-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.41
Rot. Bonds7

About 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162356159) has the molecular formula C30H35N9O and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID162356159
Molecular FormulaC30H35N9O
Molecular Weight537.67 g/mol
Exact Mass537.30
IUPAC Name1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)CC1
InChIInChI=1S/C30H35N9O/c1-3-27(40)38-15-13-25(14-16-38)39-28-26(34-30(39)33-22-7-5-4-6-8-22)21-31-29(35-28)32-23-9-11-24(12-10-23)37-19-17-36(2)18-20-37/h3-12,21,25H,1,13-20H2,2H3,(H,33,34)(H,31,32,35)
InChIKeyXETPQLUAHXKPDI-UHFFFAOYSA-N
XLogP4.41
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (CID 162356159) is 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)CC1.
What is the InChIKey of 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XETPQLUAHXKPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O/c1-3-27(40)38-15-13-25(14-16-38)39-28-26(34-30(39)33-22-7-5-4-6-8-22)21-31-29(35-28)32-23-9-11-24(12-10-23)37-19-17-36(2)18-20-37/h3-12,21,25H,1,13-20H2,2H3,(H,33,34)(H,31,32,35).
What are the key properties of 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 537.67 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162356159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).