bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine

C73H75F2N21 — CID 138541548

IUPACbis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine
SMILESCCC(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(C)c3)nc21.CCC(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.CCC(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21
InChIInChI=1S/C25H27N7.2C24H24FN7/c1-4-17(3)32-15-29-22-24(27-10-9-18-14-28-21-8-6-5-7-20(18)21)30-23(31-25(22)32)19-11-16(2)12-26-13-19;2*1-3-15(2)32-14-29-21-23(27-9-8-16-12-28-20-7-5-4-6-19(16)20)30-22(31-24(21)32)17-10-18(25)13-26-11-17/h5-8,11-15,17,28H,4,9-10H2,1-3H3,(H,27,30,31);2*4-7,10-15,28H,3,8-9H2,1-2H3,(H,27,30,31)
InChIKeyMIDSQHFGXRPGAD-UHFFFAOYSA-N
MW1284.55 g/mol
LogP15.57
Rot. Bonds21

About bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine

bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine (PubChem CID 138541548) has the molecular formula C73H75F2N21 and a molecular weight of 1284.55 g/mol. Its IUPAC name is bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine.

Molecular Properties

Compound Namebis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine
PubChem CID138541548
Molecular FormulaC73H75F2N21
Molecular Weight1284.55 g/mol
Exact Mass1283.65
IUPAC Namebis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine
SMILESCCC(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(C)c3)nc21.CCC(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.CCC(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21
InChIInChI=1S/C25H27N7.2C24H24FN7/c1-4-17(3)32-15-29-22-24(27-10-9-18-14-28-21-8-6-5-7-20(18)21)30-23(31-25(22)32)19-11-16(2)12-26-13-19;2*1-3-15(2)32-14-29-21-23(27-9-8-16-12-28-20-7-5-4-6-19(16)20)30-22(31-24(21)32)17-10-18(25)13-26-11-17/h5-8,11-15,17,28H,4,9-10H2,1-3H3,(H,27,30,31);2*4-7,10-15,28H,3,8-9H2,1-2H3,(H,27,30,31)
InChIKeyMIDSQHFGXRPGAD-UHFFFAOYSA-N
XLogP15.57
TPSA252.93 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001284.55
LogP ≤ 515.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine?
The IUPAC name of bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine (CID 138541548) is bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine.
What is the SMILES notation for bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine?
The canonical SMILES for bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine is CCC(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(C)c3)nc21.CCC(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.CCC(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.
What is the InChIKey of bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine?
The InChIKey is MIDSQHFGXRPGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7.2C24H24FN7/c1-4-17(3)32-15-29-22-24(27-10-9-18-14-28-21-8-6-5-7-20(18)21)30-23(31-25(22)32)19-11-16(2)12-26-13-19;2*1-3-15(2)32-14-29-21-23(27-9-8-16-12-28-20-7-5-4-6-19(16)20)30-22(31-24(21)32)17-10-18(25)13-26-11-17/h5-8,11-15,17,28H,4,9-10H2,1-3H3,(H,27,30,31);2*4-7,10-15,28H,3,8-9H2,1-2H3,(H,27,30,31).
What are the key properties of bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine?
bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine has a molecular weight of 1284.55 g/mol, XLogP of 15.57, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-butan-2-yl-2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]purin-6-amine);9-butan-2-yl-N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)purin-6-amine is sourced from PubChem (CID 138541548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).