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

C23H27FN8O — CID 123221298

IUPAC4-(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
SMILESCCC1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)c(C)c4c23)CC1N
InChIInChI=1S/C23H27FN8O/c1-5-13-9-32(10-16(13)25)22-19-18-11(2)15(24)6-17(26-4)20(18)29-21(19)30-23(31-22)33-14-7-27-12(3)28-8-14/h6-8,13,16,26H,5,9-10,25H2,1-4H3,(H,29,30,31)
InChIKeyLTMOYFQNAKFGFS-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.66
Rot. Bonds5

About 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

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 (PubChem CID 123221298) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID123221298
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name4-(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
SMILESCCC1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)c(C)c4c23)CC1N
InChIInChI=1S/C23H27FN8O/c1-5-13-9-32(10-16(13)25)22-19-18-11(2)15(24)6-17(26-4)20(18)29-21(19)30-23(31-22)33-14-7-27-12(3)28-8-14/h6-8,13,16,26H,5,9-10,25H2,1-4H3,(H,29,30,31)
InChIKeyLTMOYFQNAKFGFS-UHFFFAOYSA-N
XLogP3.66
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-[(3R)-4-amino-3-methylpiperidin-1-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N,5-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
CID 144590024
4-(3-aminopiperidin-1-yl)-6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole-5-carbonitrile
CID 123646634
4-[(3aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chloro-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 144589915
15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-8,17-diamine
CID 123545737
4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-5-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 123373806
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
(6R,7S)-6-amino-10-fluoro-12-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9,11,13-hexaen-7-ol
CID 90066255
12-fluoro-14-N-methyl-3-(2-methylpyrimidin-5-yl)oxyspiro[2,4,6,18-tetrazapentacyclo[13.2.1.05,17.06,9.011,16]octadeca-1(17),2,4,11,13,15-hexaene-8,2'-cyclobutane]-1',14-diamine
CID 90066621
(7R,11S,12S)-15-fluoro-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine
CID 90066332
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
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[3.2.0]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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(NC)cc(F)c(C)c4c23)CC1N.
What is the InChIKey of 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?
The InChIKey is LTMOYFQNAKFGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-5-13-9-32(10-16(13)25)22-19-18-11(2)15(24)6-17(26-4)20(18)29-21(19)30-23(31-22)33-14-7-27-12(3)28-8-14/h6-8,13,16,26H,5,9-10,25H2,1-4H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 450.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123221298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).