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

C24H29FN8O — CID 144590024

IUPAC4-[(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
SMILESCCc1ncc(Oc2nc(N3CCC(N)[C@H](C)C3)c3c(n2)[nH]c2c(NC)cc(F)c(C)c23)cn1
InChIInChI=1S/C24H29FN8O/c1-5-18-28-9-14(10-29-18)34-24-31-22-20(23(32-24)33-7-6-16(26)12(2)11-33)19-13(3)15(25)8-17(27-4)21(19)30-22/h8-10,12,16,27H,5-7,11,26H2,1-4H3,(H,30,31,32)/t12-,16?/m1/s1
InChIKeyLBYWXKSTYPSMKU-ZGTOLYCTSA-N
MW464.55 g/mol
LogP3.92
Rot. Bonds5

About 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

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 (PubChem CID 144590024) has the molecular formula C24H29FN8O and a molecular weight of 464.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID144590024
Molecular FormulaC24H29FN8O
Molecular Weight464.55 g/mol
Exact Mass464.24
IUPAC Name4-[(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
SMILESCCc1ncc(Oc2nc(N3CCC(N)[C@H](C)C3)c3c(n2)[nH]c2c(NC)cc(F)c(C)c23)cn1
InChIInChI=1S/C24H29FN8O/c1-5-18-28-9-14(10-29-18)34-24-31-22-20(23(32-24)33-7-6-16(26)12(2)11-33)19-13(3)15(25)8-17(27-4)21(19)30-22/h8-10,12,16,27H,5-7,11,26H2,1-4H3,(H,30,31,32)/t12-,16?/m1/s1
InChIKeyLBYWXKSTYPSMKU-ZGTOLYCTSA-N
XLogP3.92
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
CID 142439457
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
[(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate
CID 155392500
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
[5-[[4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]methanol
CID 155370759
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
(1R)-1-[5-[[4-[(1S,5R)-5-amino-2-azabicyclo[2.2.0]hexan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 118350113
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 118346560
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ncc(Oc2nc(N3CCC(N)[C@H](C)C3)c3c(n2)[nH]c2c(NC)cc(F)c(C)c23)cn1.
What is the InChIKey of 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?
The InChIKey is LBYWXKSTYPSMKU-ZGTOLYCTSA-N. The full InChI is InChI=1S/C24H29FN8O/c1-5-18-28-9-14(10-29-18)34-24-31-22-20(23(32-24)33-7-6-16(26)12(2)11-33)19-13(3)15(25)8-17(27-4)21(19)30-22/h8-10,12,16,27H,5-7,11,26H2,1-4H3,(H,30,31,32)/t12-,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.55 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144590024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).