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

C25H28FN7O3 — CID 155371034

IUPAC4-[(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
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3ccc(COCOC)nc3)nc(N3C[C@@H]4C[C@H]3C[C@@H]4N)c12
InChIInChI=1S/C25H28FN7O3/c1-28-20-7-14(26)6-18-21-23(30-22(18)20)31-25(32-24(21)33-10-13-5-16(33)8-19(13)27)36-17-4-3-15(29-9-17)11-35-12-34-2/h3-4,6-7,9,13,16,19,28H,5,8,10-12,27H2,1-2H3,(H,30,31,32)/t13-,16-,19-/m0/s1
InChIKeyQRHHAUAHFNBBSW-AXHNFQJDSA-N
MW493.54 g/mol
LogP3.53
Rot. Bonds8

About 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

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 (PubChem CID 155371034) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID155371034
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name4-[(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
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3ccc(COCOC)nc3)nc(N3C[C@@H]4C[C@H]3C[C@@H]4N)c12
InChIInChI=1S/C25H28FN7O3/c1-28-20-7-14(26)6-18-21-23(30-22(18)20)31-25(32-24(21)33-10-13-5-16(33)8-19(13)27)36-17-4-3-15(29-9-17)11-35-12-34-2/h3-4,6-7,9,13,16,19,28H,5,8,10-12,27H2,1-2H3,(H,30,31,32)/t13-,16-,19-/m0/s1
InChIKeyQRHHAUAHFNBBSW-AXHNFQJDSA-N
XLogP3.53
TPSA123.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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-[(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
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-[(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-(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
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
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
phosphonooxymethyl N-[2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamate
CID 123945383
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
1-[5-[[4-(5-amino-6-methyl-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 123946869
4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 155370937
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 118346560

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc(F)cc2c1[nH]c1nc(Oc3ccc(COCOC)nc3)nc(N3C[C@@H]4C[C@H]3C[C@@H]4N)c12.
What is the InChIKey of 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?
The InChIKey is QRHHAUAHFNBBSW-AXHNFQJDSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-28-20-7-14(26)6-18-21-23(30-22(18)20)31-25(32-24(21)33-10-13-5-16(33)8-19(13)27)36-17-4-3-15(29-9-17)11-35-12-34-2/h3-4,6-7,9,13,16,19,28H,5,8,10-12,27H2,1-2H3,(H,30,31,32)/t13-,16-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155371034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).