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

C25H28N8O — CID 149183344

IUPAC4-[(7R)-7-(cyclopropylmethylamino)-5-azaspiro[2.4]heptan-5-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cccc2c1[nH]c1nc(Oc3cncnc3)nc(N3C[C@H](NCC4CC4)C4(CC4)C3)c12
InChIInChI=1S/C25H28N8O/c1-26-18-4-2-3-17-20-22(30-21(17)18)31-24(34-16-10-27-14-28-11-16)32-23(20)33-12-19(25(13-33)7-8-25)29-9-15-5-6-15/h2-4,10-11,14-15,19,26,29H,5-9,12-13H2,1H3,(H,30,31,32)/t19-/m0/s1
InChIKeyXBJVQOYTZQLUMM-IBGZPJMESA-N
MW456.55 g/mol
LogP3.70
Rot. Bonds7

About 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

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 (PubChem CID 149183344) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(7R)-7-(cyclopropylmethylamino)-5-azaspiro[2.4]heptan-5-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID149183344
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name4-[(7R)-7-(cyclopropylmethylamino)-5-azaspiro[2.4]heptan-5-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cccc2c1[nH]c1nc(Oc3cncnc3)nc(N3C[C@H](NCC4CC4)C4(CC4)C3)c12
InChIInChI=1S/C25H28N8O/c1-26-18-4-2-3-17-20-22(30-21(17)18)31-24(34-16-10-27-14-28-11-16)32-23(20)33-12-19(25(13-33)7-8-25)29-9-15-5-6-15/h2-4,10-11,14-15,19,26,29H,5-9,12-13H2,1H3,(H,30,31,32)/t19-/m0/s1
InChIKeyXBJVQOYTZQLUMM-IBGZPJMESA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 66549094
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
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
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
CID 148664444
3-[6-fluoro-8-(methylamino)-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.1.0]hexane-1,6-diamine
CID 155370996
4-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 147997118
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-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155371004
3-(7-amino-5-azaspiro[2.4]heptan-5-yl)-5-[(5-fluoro-3-pyridinyl)oxy]-N-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine
CID 66550903
4-(7-amino-5-azaspiro[2.4]heptan-5-yl)-6-fluoro-N-methyl-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-amine
CID 144589671
4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 90066500
(1R)-1-[5-[[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 90066440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cccc2c1[nH]c1nc(Oc3cncnc3)nc(N3C[C@H](NCC4CC4)C4(CC4)C3)c12.
What is the InChIKey of 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?
The InChIKey is XBJVQOYTZQLUMM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N8O/c1-26-18-4-2-3-17-20-22(30-21(17)18)31-24(34-16-10-27-14-28-11-16)32-23(20)33-12-19(25(13-33)7-8-25)29-9-15-5-6-15/h2-4,10-11,14-15,19,26,29H,5-9,12-13H2,1H3,(H,30,31,32)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.55 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149183344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).