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

C22H23FN8 — CID 90066277

IUPAC4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C22H23FN8/c1-10-26-6-11(7-27-10)3-17-28-21-18(13-4-12(23)5-16(25-2)20(13)30-21)22(29-17)31-8-14-15(9-31)19(14)24/h4-7,14-15,19,25H,3,8-9,24H2,1-2H3,(H,28,29,30)
InChIKeyVCKIKNSCGMTPTJ-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.37
Rot. Bonds4

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

4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066277) has the molecular formula C22H23FN8 and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-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-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID90066277
Molecular FormulaC22H23FN8
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)nc(N3CC4C(N)C4C3)c12
InChIInChI=1S/C22H23FN8/c1-10-26-6-11(7-27-10)3-17-28-21-18(13-4-12(23)5-16(25-2)20(13)30-21)22(29-17)31-8-14-15(9-31)19(14)24/h4-7,14-15,19,25H,3,8-9,24H2,1-2H3,(H,28,29,30)
InChIKeyVCKIKNSCGMTPTJ-UHFFFAOYSA-N
XLogP2.37
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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-[(2-methylpyrimidin-5-yl)methyl]-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-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine (CID 90066277) is 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-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-[(2-methylpyrimidin-5-yl)methyl]-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-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Cc3cnc(C)nc3)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-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is VCKIKNSCGMTPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8/c1-10-26-6-11(7-27-10)3-17-28-21-18(13-4-12(23)5-16(25-2)20(13)30-21)22(29-17)31-8-14-15(9-31)19(14)24/h4-7,14-15,19,25H,3,8-9,24H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine?
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 418.48 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2-methylpyrimidin-5-yl)methyl]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).