2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine

C47H44F2N14O — CID 138617591

IUPAC2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine
SMILESC=C(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.COc1ccc2[nH]cc(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c2c1
InChIInChI=1S/C24H24FN7O.C23H20FN7/c1-14(2)32-13-29-21-23(30-22(31-24(21)32)16-8-17(25)12-26-10-16)27-7-6-15-11-28-20-5-4-18(33-3)9-19(15)20;1-14(2)31-13-28-20-22(26-8-7-15-11-27-19-6-4-3-5-18(15)19)29-21(30-23(20)31)16-9-17(24)12-25-10-16/h4-5,8-14,28H,6-7H2,1-3H3,(H,27,30,31);3-6,9-13,27H,1,7-8H2,2H3,(H,26,29,30)
InChIKeyMQCOOXNPCMUZPO-UHFFFAOYSA-N
MW858.96 g/mol
LogP9.41
Rot. Bonds13

About 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine

2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine (PubChem CID 138617591) has the molecular formula C47H44F2N14O and a molecular weight of 858.96 g/mol. Its IUPAC name is 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine
PubChem CID138617591
Molecular FormulaC47H44F2N14O
Molecular Weight858.96 g/mol
Exact Mass858.38
IUPAC Name2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine
SMILESC=C(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.COc1ccc2[nH]cc(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c2c1
InChIInChI=1S/C24H24FN7O.C23H20FN7/c1-14(2)32-13-29-21-23(30-22(31-24(21)32)16-8-17(25)12-26-10-16)27-7-6-15-11-28-20-5-4-18(33-3)9-19(15)20;1-14(2)31-13-28-20-22(26-8-7-15-11-27-19-6-4-3-5-18(15)19)29-21(30-23(20)31)16-9-17(24)12-25-10-16/h4-5,8-14,28H,6-7H2,1-3H3,(H,27,30,31);3-6,9-13,27H,1,7-8H2,2H3,(H,26,29,30)
InChIKeyMQCOOXNPCMUZPO-UHFFFAOYSA-N
XLogP9.41
TPSA177.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.96
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine (CID 138617591) is 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine is C=C(C)n1cnc2c(NCCc3c[nH]c4ccccc34)nc(-c3cncc(F)c3)nc21.COc1ccc2[nH]cc(CCNc3nc(-c4cncc(F)c4)nc4c3ncn4C(C)C)c2c1.
What is the InChIKey of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is MQCOOXNPCMUZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O.C23H20FN7/c1-14(2)32-13-29-21-23(30-22(31-24(21)32)16-8-17(25)12-26-10-16)27-7-6-15-11-28-20-5-4-18(33-3)9-19(15)20;1-14(2)31-13-28-20-22(26-8-7-15-11-27-19-6-4-3-5-18(15)19)29-21(30-23(20)31)16-9-17(24)12-25-10-16/h4-5,8-14,28H,6-7H2,1-3H3,(H,27,30,31);3-6,9-13,27H,1,7-8H2,2H3,(H,26,29,30).
What are the key properties of 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine?
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 858.96 g/mol, XLogP of 9.41, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-prop-1-en-2-ylpurin-6-amine;2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 138617591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).