tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate

C30H34N8O2 — CID 24998719

IUPACtert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate
SMILESCc1ccc(-n2ncc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C30H34N8O2/c1-20-6-11-25(24-12-13-37(26(20)24)29(39)40-30(2,3)4)38-27-21(19-32-38)18-31-28(34-27)33-22-7-9-23(10-8-22)36-16-14-35(5)15-17-36/h6-13,18-19H,14-17H2,1-5H3,(H,31,33,34)
InChIKeyLMQGGWATBUQBNT-UHFFFAOYSA-N
MW538.66 g/mol
LogP5.36
Rot. Bonds4

About tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate

tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate (PubChem CID 24998719) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate
PubChem CID24998719
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC Nametert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate
SMILESCc1ccc(-n2ncc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C30H34N8O2/c1-20-6-11-25(24-12-13-37(26(20)24)29(39)40-30(2,3)4)38-27-21(19-32-38)18-31-28(34-27)33-22-7-9-23(10-8-22)36-16-14-35(5)15-17-36/h6-13,18-19H,14-17H2,1-5H3,(H,31,33,34)
InChIKeyLMQGGWATBUQBNT-UHFFFAOYSA-N
XLogP5.36
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.36
H-Bond Donors ≤ 51
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

2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol
CID 171729698
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729600
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971
6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one
CID 171729566
1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729602
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 11432581
ethyl 2-[6-(4-piperidin-1-ylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 67003385
tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate
CID 153399490
tert-butyl 8-methyl-7-[2-[4-(4-methylpiperazin-1-yl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324402
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate (CID 24998719) is tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate is Cc1ccc(-n2ncc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c2ccn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate?
The InChIKey is LMQGGWATBUQBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-20-6-11-25(24-12-13-37(26(20)24)29(39)40-30(2,3)4)38-27-21(19-32-38)18-31-28(34-27)33-22-7-9-23(10-8-22)36-16-14-35(5)15-17-36/h6-13,18-19H,14-17H2,1-5H3,(H,31,33,34).
What are the key properties of tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate?
tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate has a molecular weight of 538.66 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]indole-1-carboxylate is sourced from PubChem (CID 24998719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).