N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide

C30H30FN9O — CID 162660877

IUPACN-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C30H30FN9O/c1-20(41)33-24-4-3-5-26(18-24)40-28-27(36-30(40)35-23-8-6-21(31)7-9-23)19-32-29(37-28)34-22-10-12-25(13-11-22)39-16-14-38(2)15-17-39/h3-13,18-19H,14-17H2,1-2H3,(H,33,41)(H,35,36)(H,32,34,37)
InChIKeyAIKRQLXNJDMQKE-UHFFFAOYSA-N
MW551.63 g/mol
LogP5.15
Rot. Bonds7

About N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide

N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide (PubChem CID 162660877) has the molecular formula C30H30FN9O and a molecular weight of 551.63 g/mol. Its IUPAC name is N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
PubChem CID162660877
Molecular FormulaC30H30FN9O
Molecular Weight551.63 g/mol
Exact Mass551.26
IUPAC NameN-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C30H30FN9O/c1-20(41)33-24-4-3-5-26(18-24)40-28-27(36-30(40)35-23-8-6-21(31)7-9-23)19-32-29(37-28)34-22-10-12-25(13-11-22)39-16-14-38(2)15-17-39/h3-13,18-19H,14-17H2,1-2H3,(H,33,41)(H,35,36)(H,32,34,37)
InChIKeyAIKRQLXNJDMQKE-UHFFFAOYSA-N
XLogP5.15
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
2-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 162656444
N-[9-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]-3-hydroxybenzamide
CID 174783982
N'-(3-acetamidophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108526491
N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 175128547
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
CID 155058892
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
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637
2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168843620

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide?
The IUPAC name of N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide (CID 162660877) is N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide?
The InChIKey is AIKRQLXNJDMQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O/c1-20(41)33-24-4-3-5-26(18-24)40-28-27(36-30(40)35-23-8-6-21(31)7-9-23)19-32-29(37-28)34-22-10-12-25(13-11-22)39-16-14-38(2)15-17-39/h3-13,18-19H,14-17H2,1-2H3,(H,33,41)(H,35,36)(H,32,34,37).
What are the key properties of N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide?
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide has a molecular weight of 551.63 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide is sourced from PubChem (CID 162660877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).