4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine

C21H22FN9 — CID 90066426

IUPAC4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Nc3cnc(C)nc3)nc(N3CC[C@@]4(N)CC34)c12
InChIInChI=1S/C21H22FN9/c1-10-25-8-12(9-26-10)27-20-29-18-16(13-5-11(22)6-14(24-2)17(13)28-18)19(30-20)31-4-3-21(23)7-15(21)31/h5-6,8-9,15,24H,3-4,7,23H2,1-2H3,(H2,27,28,29,30)/t15?,21-/m1/s1
InChIKeyDWIKIDVMWLGOGZ-MZVUKIKXSA-N
MW419.47 g/mol
LogP2.81
Rot. Bonds4

About 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine

4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine (PubChem CID 90066426) has the molecular formula C21H22FN9 and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine.

Molecular Properties

Compound Name4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine
PubChem CID90066426
Molecular FormulaC21H22FN9
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Nc3cnc(C)nc3)nc(N3CC[C@@]4(N)CC34)c12
InChIInChI=1S/C21H22FN9/c1-10-25-8-12(9-26-10)27-20-29-18-16(13-5-11(22)6-14(24-2)17(13)28-18)19(30-20)31-4-3-21(23)7-15(21)31/h5-6,8-9,15,24H,3-4,7,23H2,1-2H3,(H2,27,28,29,30)/t15?,21-/m1/s1
InChIKeyDWIKIDVMWLGOGZ-MZVUKIKXSA-N
XLogP2.81
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine?
The IUPAC name of 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine (CID 90066426) is 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine.
What is the SMILES notation for 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine?
The canonical SMILES for 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine is CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc(C)nc3)nc(N3CC[C@@]4(N)CC34)c12.
What is the InChIKey of 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine?
The InChIKey is DWIKIDVMWLGOGZ-MZVUKIKXSA-N. The full InChI is InChI=1S/C21H22FN9/c1-10-25-8-12(9-26-10)27-20-29-18-16(13-5-11(22)6-14(24-2)17(13)28-18)19(30-20)31-4-3-21(23)7-15(21)31/h5-6,8-9,15,24H,3-4,7,23H2,1-2H3,(H2,27,28,29,30)/t15?,21-/m1/s1.
What are the key properties of 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine?
4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine has a molecular weight of 419.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-5-amino-2-azabicyclo[3.1.0]hexan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine is sourced from PubChem (CID 90066426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).