1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one

C30H35N9O — CID 162356156

IUPAC1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C30H35N9O/c1-3-27(40)38-15-7-10-25(21-38)39-28-26(34-30(39)33-22-8-5-4-6-9-22)20-31-29(35-28)32-23-11-13-24(14-12-23)37-18-16-36(2)17-19-37/h3-6,8-9,11-14,20,25H,1,7,10,15-19,21H2,2H3,(H,33,34)(H,31,32,35)/t25-/m0/s1
InChIKeyWPMXUVGZCGGVSI-VWLOTQADSA-N
MW537.67 g/mol
LogP4.41
Rot. Bonds7

About 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162356156) has the molecular formula C30H35N9O and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID162356156
Molecular FormulaC30H35N9O
Molecular Weight537.67 g/mol
Exact Mass537.30
IUPAC Name1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C30H35N9O/c1-3-27(40)38-15-7-10-25(21-38)39-28-26(34-30(39)33-22-8-5-4-6-9-22)20-31-29(35-28)32-23-11-13-24(14-12-23)37-18-16-36(2)17-19-37/h3-6,8-9,11-14,20,25H,1,7,10,15-19,21H2,2H3,(H,33,34)(H,31,32,35)/t25-/m0/s1
InChIKeyWPMXUVGZCGGVSI-VWLOTQADSA-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-[(3S)-3-[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-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (CID 162356156) is 1-[(3S)-3-[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-[(3S)-3-[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-[(3S)-3-[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[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.
What is the InChIKey of 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WPMXUVGZCGGVSI-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35N9O/c1-3-27(40)38-15-7-10-25(21-38)39-28-26(34-30(39)33-22-8-5-4-6-9-22)20-31-29(35-28)32-23-11-13-24(14-12-23)37-18-16-36(2)17-19-37/h3-6,8-9,11-14,20,25H,1,7,10,15-19,21H2,2H3,(H,33,34)(H,31,32,35)/t25-/m0/s1.
What are the key properties of 1-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[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-[(3S)-3-[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 162356156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).