4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine

C21H25FN8 — CID 90066581

IUPAC4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILES[H]/N=C/C(=C\C)Nc1nc(N2C[C@H]3C[C@@H]2C[C@H]3N)c2c(n1)[nH]c1c(NC)cc(F)cc12
InChIInChI=1S/C21H25FN8/c1-3-12(8-23)26-21-28-19-17(14-5-11(22)6-16(25-2)18(14)27-19)20(29-21)30-9-10-4-13(30)7-15(10)24/h3,5-6,8,10,13,15,23,25H,4,7,9,24H2,1-2H3,(H2,26,27,28,29)/b12-3+,23-8+/t10-,13-,15-/m1/s1
InChIKeyCFZVEIZKKXQMII-LBEMQLDPSA-N
MW408.49 g/mol
LogP3.18
Rot. Bonds5

About 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine (PubChem CID 90066581) has the molecular formula C21H25FN8 and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine.

Molecular Properties

Compound Name4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine
PubChem CID90066581
Molecular FormulaC21H25FN8
Molecular Weight408.49 g/mol
Exact Mass408.22
IUPAC Name4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILES[H]/N=C/C(=C\C)Nc1nc(N2C[C@H]3C[C@@H]2C[C@H]3N)c2c(n1)[nH]c1c(NC)cc(F)cc12
InChIInChI=1S/C21H25FN8/c1-3-12(8-23)26-21-28-19-17(14-5-11(22)6-16(25-2)18(14)27-19)20(29-21)30-9-10-4-13(30)7-15(10)24/h3,5-6,8,10,13,15,23,25H,4,7,9,24H2,1-2H3,(H2,26,27,28,29)/b12-3+,23-8+/t10-,13-,15-/m1/s1
InChIKeyCFZVEIZKKXQMII-LBEMQLDPSA-N
XLogP3.18
TPSA118.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-9H-pyrimido[4,5-b]indol-8-amine
CID 123634053
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155370943
1-[5-[[4-[(4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 118346622
1-[5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 77447530
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
4-[(1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123288926
4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 130338790
[5-[[4-[(5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-2-pyridinyl]methanol
CID 155370981
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 90066576
4-[(1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-[[6-(methoxymethoxymethyl)-3-pyridinyl]oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155371034
4-[(5R)-5-[[[4-[(5R)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 144589847
ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
CID 123380540

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine (CID 90066581) is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine.
What is the SMILES notation for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The canonical SMILES for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine is [H]/N=C/C(=C\C)Nc1nc(N2C[C@H]3C[C@@H]2C[C@H]3N)c2c(n1)[nH]c1c(NC)cc(F)cc12.
What is the InChIKey of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine?
The InChIKey is CFZVEIZKKXQMII-LBEMQLDPSA-N. The full InChI is InChI=1S/C21H25FN8/c1-3-12(8-23)26-21-28-19-17(14-5-11(22)6-16(25-2)18(14)27-19)20(29-21)30-9-10-4-13(30)7-15(10)24/h3,5-6,8,10,13,15,23,25H,4,7,9,24H2,1-2H3,(H2,26,27,28,29)/b12-3+,23-8+/t10-,13-,15-/m1/s1.
What are the key properties of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine?
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine has a molecular weight of 408.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-N-[(E)-1-iminobut-2-en-2-yl]-8-N-methyl-9H-pyrimido[4,5-b]indole-2,8-diamine is sourced from PubChem (CID 90066581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).