4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine

C24H21FN8S — CID 77447500

IUPAC4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cnc4cccnc4c3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C24H21FN8S/c1-27-18-6-11(25)5-13-19-22(30-21(13)18)31-24(32-23(19)33-9-14-15(10-33)20(14)26)34-12-7-17-16(29-8-12)3-2-4-28-17/h2-8,14-15,20,27H,9-10,26H2,1H3,(H,30,31,32)
InChIKeyFYGCBHGAJXLZDT-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.78
Rot. Bonds4

About 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine

4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 77447500) has the molecular formula C24H21FN8S and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID77447500
Molecular FormulaC24H21FN8S
Molecular Weight472.55 g/mol
Exact Mass472.16
IUPAC Name4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Sc3cnc4cccnc4c3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C24H21FN8S/c1-27-18-6-11(25)5-13-19-22(30-21(13)18)31-24(32-23(19)33-9-14-15(10-33)20(14)26)34-12-7-17-16(29-8-12)3-2-4-28-17/h2-8,14-15,20,27H,9-10,26H2,1H3,(H,30,31,32)
InChIKeyFYGCBHGAJXLZDT-UHFFFAOYSA-N
XLogP3.78
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Launch Full Analysis

Related Compounds

(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
(3r)-1-[5-Chloro-6-Ethyl-2-(Pyrido[2,3-B]pyrazin-7-Ylsulfanyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]pyrrolidin-3-Amine
CID 70699434
3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 52920470
(1R,5S)-3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 53378455
(1R,5S)-3-(5-chloro-6-ethyl-2-quinoxalin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 71561393
1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 71562847
(1S,5R)-3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 71562969
3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 71717588
7-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
CID 71717704
(3R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 71718792
7-[[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine
CID 71719998
1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720126

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine (CID 77447500) is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Sc3cnc4cccnc4c3)nc(N3CC4C(N)C4C3)c12.
What is the InChIKey of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is FYGCBHGAJXLZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8S/c1-27-18-6-11(25)5-13-19-22(30-21(13)18)31-24(32-23(19)33-9-14-15(10-33)20(14)26)34-12-7-17-16(29-8-12)3-2-4-28-17/h2-8,14-15,20,27H,9-10,26H2,1H3,(H,30,31,32).
What are the key properties of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine?
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 472.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-ylsulfanyl)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 77447500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).