N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide

C27H26F2N8O — CID 71657754

IUPACN-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)nc3nc[nH]c23)c1
InChIInChI=1S/C27H26F2N8O/c1-4-22(38)32-19-7-5-6-18(15-19)27(28,29)24-23-25(31-16-30-23)35-26(34-24)33-20-8-9-21-17(14-20)10-11-37(21)13-12-36(2)3/h4-11,14-16H,1,12-13H2,2-3H3,(H,32,38)(H2,30,31,33,34,35)
InChIKeyZPHFLFNLMHQJHI-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.88
Rot. Bonds9

About N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide

N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide (PubChem CID 71657754) has the molecular formula C27H26F2N8O and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide
PubChem CID71657754
Molecular FormulaC27H26F2N8O
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC NameN-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)nc3nc[nH]c23)c1
InChIInChI=1S/C27H26F2N8O/c1-4-22(38)32-19-7-5-6-18(15-19)27(28,29)24-23-25(31-16-30-23)35-26(34-24)33-20-8-9-21-17(14-20)10-11-37(21)13-12-36(2)3/h4-11,14-16H,1,12-13H2,2-3H3,(H,32,38)(H2,30,31,33,34,35)
InChIKeyZPHFLFNLMHQJHI-UHFFFAOYSA-N
XLogP4.88
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide (CID 71657754) is N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc4c(ccn4CCN(C)C)c3)nc3nc[nH]c23)c1.
What is the InChIKey of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide?
The InChIKey is ZPHFLFNLMHQJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O/c1-4-22(38)32-19-7-5-6-18(15-19)27(28,29)24-23-25(31-16-30-23)35-26(34-24)33-20-8-9-21-17(14-20)10-11-37(21)13-12-36(2)3/h4-11,14-16H,1,12-13H2,2-3H3,(H,32,38)(H2,30,31,33,34,35).
What are the key properties of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide?
N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide has a molecular weight of 516.56 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-7H-purin-6-yl]-difluoromethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 71657754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).