4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine

C21H23FN8 — CID 90066429

IUPAC4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Nc3cccnc3)nc(N3CCC(N)CC3)c12
InChIInChI=1S/C21H23FN8/c1-24-16-10-12(22)9-15-17-19(27-18(15)16)28-21(26-14-3-2-6-25-11-14)29-20(17)30-7-4-13(23)5-8-30/h2-3,6,9-11,13,24H,4-5,7-8,23H2,1H3,(H2,26,27,28,29)
InChIKeyQVBDZFOBTCMWOS-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.36
Rot. Bonds4

About 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine

4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine (PubChem CID 90066429) has the molecular formula C21H23FN8 and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
PubChem CID90066429
Molecular FormulaC21H23FN8
Molecular Weight406.47 g/mol
Exact Mass406.20
IUPAC Name4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Nc3cccnc3)nc(N3CCC(N)CC3)c12
InChIInChI=1S/C21H23FN8/c1-24-16-10-12(22)9-15-17-19(27-18(15)16)28-21(26-14-3-2-6-25-11-14)29-20(17)30-7-4-13(23)5-8-30/h2-3,6,9-11,13,24H,4-5,7-8,23H2,1H3,(H2,26,27,28,29)
InChIKeyQVBDZFOBTCMWOS-UHFFFAOYSA-N
XLogP3.36
TPSA107.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 144589872
4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-amine
CID 121304788
4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 144589992
4-(3-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123939538
4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
CID 142439457
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(pyridin-3-ylmethylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 90066435
5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 146641609
2-amino-N-[[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 121315500
4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
CID 160807190
4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123957304
4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 90066500
4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155370962

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine (CID 90066429) is 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine is CNc1cc(F)cc2c1[nH]c1nc(Nc3cccnc3)nc(N3CCC(N)CC3)c12.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The InChIKey is QVBDZFOBTCMWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8/c1-24-16-10-12(22)9-15-17-19(27-18(15)16)28-21(26-14-3-2-6-25-11-14)29-20(17)30-7-4-13(23)5-8-30/h2-3,6,9-11,13,24H,4-5,7-8,23H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine?
4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine has a molecular weight of 406.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine is sourced from PubChem (CID 90066429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).