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

C29H35FN10O — CID 162656444

IUPAC2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC[C@H](n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C29H35FN10O/c1-31-26(41)19-38-12-11-24(18-38)40-27-25(35-29(40)34-22-5-3-20(30)4-6-22)17-32-28(36-27)33-21-7-9-23(10-8-21)39-15-13-37(2)14-16-39/h3-10,17,24H,11-16,18-19H2,1-2H3,(H,31,41)(H,34,35)(H,32,33,36)/t24-/m0/s1
InChIKeyAWPCEBSLMGTZDS-DEOSSOPVSA-N
MW558.67 g/mol
LogP3.20
Rot. Bonds8

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

2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide (PubChem CID 162656444) has the molecular formula C29H35FN10O and a molecular weight of 558.67 g/mol. Its IUPAC name is 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
PubChem CID162656444
Molecular FormulaC29H35FN10O
Molecular Weight558.67 g/mol
Exact Mass558.30
IUPAC Name2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC[C@H](n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIInChI=1S/C29H35FN10O/c1-31-26(41)19-38-12-11-24(18-38)40-27-25(35-29(40)34-22-5-3-20(30)4-6-22)17-32-28(36-27)33-21-7-9-23(10-8-21)39-15-13-37(2)14-16-39/h3-10,17,24H,11-16,18-19H2,1-2H3,(H,31,41)(H,34,35)(H,32,33,36)/t24-/m0/s1
InChIKeyAWPCEBSLMGTZDS-DEOSSOPVSA-N
XLogP3.20
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 53.20
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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Related Compounds

N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 54761134
N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide
CID 174783982
ethyl 7-[4-[4-[[8-anilino-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]amino]phenyl]piperazin-1-yl]heptanoate
CID 175365183
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid
CID 121254222
9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine;9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine
CID 157163357
1-[(3S)-3-[8-anilino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 162356164
8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
CID 155058892
8-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 155058914
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254567
4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 54760772

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide (CID 162656444) is 2-[(3S)-3-[8-(4-fluoroanilino)-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-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide is CNC(=O)CN1CC[C@H](n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1.
What is the InChIKey of 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide?
The InChIKey is AWPCEBSLMGTZDS-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35FN10O/c1-31-26(41)19-38-12-11-24(18-38)40-27-25(35-29(40)34-22-5-3-20(30)4-6-22)17-32-28(36-27)33-21-7-9-23(10-8-21)39-15-13-37(2)14-16-39/h3-10,17,24H,11-16,18-19H2,1-2H3,(H,31,41)(H,34,35)(H,32,33,36)/t24-/m0/s1.
What are the key properties of 2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide?
2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide has a molecular weight of 558.67 g/mol, XLogP of 3.20, 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-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 162656444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).