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

C25H28N8O — CID 155371003

IUPAC4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cccc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4C(C3)C4NCC3CC3)c12
InChIInChI=1S/C25H28N8O/c1-13-27-9-15(10-28-13)34-25-31-23-20(16-4-3-5-19(26-2)22(16)30-23)24(32-25)33-11-17-18(12-33)21(17)29-8-14-6-7-14/h3-5,9-10,14,17-18,21,26,29H,6-8,11-12H2,1-2H3,(H,30,31,32)
InChIKeyLINLVVPWZFQYOA-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.48
Rot. Bonds7

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

4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 155371003) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID155371003
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cccc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4C(C3)C4NCC3CC3)c12
InChIInChI=1S/C25H28N8O/c1-13-27-9-15(10-28-13)34-25-31-23-20(16-4-3-5-19(26-2)22(16)30-23)24(32-25)33-11-17-18(12-33)21(17)29-8-14-6-7-14/h3-5,9-10,14,17-18,21,26,29H,6-8,11-12H2,1-2H3,(H,30,31,32)
InChIKeyLINLVVPWZFQYOA-UHFFFAOYSA-N
XLogP3.48
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[(7R)-7-(cyclopropylmethylamino)-5-azaspiro[2.4]heptan-5-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 149183344
4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 66549094
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 155370727
3-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 122450726
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
CID 148664444
N,6-dimethyl-4-(7-methyl-5-azaspiro[2.4]heptan-5-yl)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123203724
4-[(3S,4E)-3-amino-4-methoxyiminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 155370751
6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
CID 123305073
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-tert-butylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 149323476
4-(3-amino-4-ethylpyrrolidin-1-yl)-6-fluoro-N,5-dimethyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123221298
3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 157218250
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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 155371003) is 4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cccc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC4C(C3)C4NCC3CC3)c12.
What is the InChIKey of 4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is LINLVVPWZFQYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-13-27-9-15(10-28-13)34-25-31-23-20(16-4-3-5-19(26-2)22(16)30-23)24(32-25)33-11-17-18(12-33)21(17)29-8-14-6-7-14/h3-5,9-10,14,17-18,21,26,29H,6-8,11-12H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 456.55 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclopropylmethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 155371003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).