2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide

C29H36N10O — CID 162646447

IUPAC2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C29H36N10O/c1-30-26(40)20-37-13-12-24(19-37)39-27-25(34-29(39)33-21-6-4-3-5-7-21)18-31-28(35-27)32-22-8-10-23(11-9-22)38-16-14-36(2)15-17-38/h3-11,18,24H,12-17,19-20H2,1-2H3,(H,30,40)(H,33,34)(H,31,32,35)/t24-/m0/s1
InChIKeyKJNOSJGUQAJBEB-DEOSSOPVSA-N
MW540.68 g/mol
LogP3.06
Rot. Bonds8

About 2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide

2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide (PubChem CID 162646447) has the molecular formula C29H36N10O and a molecular weight of 540.68 g/mol. Its IUPAC name is 2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
PubChem CID162646447
Molecular FormulaC29H36N10O
Molecular Weight540.68 g/mol
Exact Mass540.31
IUPAC Name2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C29H36N10O/c1-30-26(40)20-37-13-12-24(19-37)39-27-25(34-29(39)33-21-6-4-3-5-7-21)18-31-28(35-27)32-22-8-10-23(11-9-22)38-16-14-36(2)15-17-38/h3-11,18,24H,12-17,19-20H2,1-2H3,(H,30,40)(H,33,34)(H,31,32,35)/t24-/m0/s1
InChIKeyKJNOSJGUQAJBEB-DEOSSOPVSA-N
XLogP3.06
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide (CID 162646447) is 2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide is CNC(=O)CN1CC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.
What is the InChIKey of 2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is KJNOSJGUQAJBEB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N10O/c1-30-26(40)20-37-13-12-24(19-37)39-27-25(34-29(39)33-21-6-4-3-5-7-21)18-31-28(35-27)32-22-8-10-23(11-9-22)38-16-14-36(2)15-17-38/h3-11,18,24H,12-17,19-20H2,1-2H3,(H,30,40)(H,33,34)(H,31,32,35)/t24-/m0/s1.
What are the key properties of 2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide?
2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 540.68 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 162646447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).