2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine

C23H27FN10 — CID 25060895

IUPAC2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine
SMILESCN1CCC(Nc2ccc(Nc3nc(N4CCc5nc[nH]c5C4)c4[nH]cnc4n3)cc2F)CC1
InChIInChI=1S/C23H27FN10/c1-33-7-4-14(5-8-33)29-17-3-2-15(10-16(17)24)30-23-31-21-20(27-13-28-21)22(32-23)34-9-6-18-19(11-34)26-12-25-18/h2-3,10,12-14,29H,4-9,11H2,1H3,(H,25,26)(H2,27,28,30,31,32)
InChIKeyCLDDTEPEAXSZFD-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.03
Rot. Bonds5

About 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine

2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine (PubChem CID 25060895) has the molecular formula C23H27FN10 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine
PubChem CID25060895
Molecular FormulaC23H27FN10
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Name2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine
SMILESCN1CCC(Nc2ccc(Nc3nc(N4CCc5nc[nH]c5C4)c4[nH]cnc4n3)cc2F)CC1
InChIInChI=1S/C23H27FN10/c1-33-7-4-14(5-8-33)29-17-3-2-15(10-16(17)24)30-23-31-21-20(27-13-28-21)22(32-23)34-9-6-18-19(11-34)26-12-25-18/h2-3,10,12-14,29H,4-9,11H2,1H3,(H,25,26)(H2,27,28,30,31,32)
InChIKeyCLDDTEPEAXSZFD-UHFFFAOYSA-N
XLogP3.03
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine with MolForge

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Related Compounds

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CID 54761307
7H-Adenine, N-(p-fluorophenyl)-
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CID 71029
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N*6*-Cyclohexyl-N*2*-phenyl-9H-purine-2,6-diamine
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine?
The IUPAC name of 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine (CID 25060895) is 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine is CN1CCC(Nc2ccc(Nc3nc(N4CCc5nc[nH]c5C4)c4[nH]cnc4n3)cc2F)CC1.
What is the InChIKey of 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine?
The InChIKey is CLDDTEPEAXSZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN10/c1-33-7-4-14(5-8-33)29-17-3-2-15(10-16(17)24)30-23-31-21-20(27-13-28-21)22(32-23)34-9-6-18-19(11-34)26-12-25-18/h2-3,10,12-14,29H,4-9,11H2,1H3,(H,25,26)(H2,27,28,30,31,32).
What are the key properties of 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine?
2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine has a molecular weight of 462.54 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 25060895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).