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

C24H22FN7O2S — CID 123288926

IUPAC4-[(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
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)S(=O)C=C4)nc(N3C[C@@H]4C[C@H]3C[C@@H]4N)c12
InChIInChI=1S/C24H22FN7O2S/c1-27-18-6-12(25)5-15-20-22(29-21(15)18)30-24(31-23(20)32-10-11-4-13(32)7-16(11)26)34-14-8-19-17(28-9-14)2-3-35(19)33/h2-3,5-6,8-9,11,13,16,27H,4,7,10,26H2,1H3,(H,29,30,31)/t11-,13-,16-,35?/m0/s1
InChIKeySRSYPFBIMKPNQR-JMXBYHOISA-N
MW491.55 g/mol
LogP3.50
Rot. Bonds4

About 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

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 (PubChem CID 123288926) has the molecular formula C24H22FN7O2S and a molecular weight of 491.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID123288926
Molecular FormulaC24H22FN7O2S
Molecular Weight491.55 g/mol
Exact Mass491.15
IUPAC Name4-[(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
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)S(=O)C=C4)nc(N3C[C@@H]4C[C@H]3C[C@@H]4N)c12
InChIInChI=1S/C24H22FN7O2S/c1-27-18-6-12(25)5-15-20-22(29-21(15)18)30-24(31-23(20)32-10-11-4-13(32)7-16(11)26)34-14-8-19-17(28-9-14)2-3-35(19)33/h2-3,5-6,8-9,11,13,16,27H,4,7,10,26H2,1H3,(H,29,30,31)/t11-,13-,16-,35?/m0/s1
InChIKeySRSYPFBIMKPNQR-JMXBYHOISA-N
XLogP3.50
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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
[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-(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]-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
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
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-[(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-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-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-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 123288926) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)S(=O)C=C4)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-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is SRSYPFBIMKPNQR-JMXBYHOISA-N. The full InChI is InChI=1S/C24H22FN7O2S/c1-27-18-6-12(25)5-15-20-22(29-21(15)18)30-24(31-23(20)32-10-11-4-13(32)7-16(11)26)34-14-8-19-17(28-9-14)2-3-35(19)33/h2-3,5-6,8-9,11,13,16,27H,4,7,10,26H2,1H3,(H,29,30,31)/t11-,13-,16-,35?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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-N-methyl-2-(1-oxothieno[3,2-b]pyridin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 123288926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).