(2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine

C23H23F2N7O — CID 144589781

IUPAC(2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine
SMILESC=Cc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(N)C[C@H]3C)c12
InChIInChI=1S/C23H23F2N7O/c1-4-13-8-16(24)19(25)17-18-21(29-20(13)17)30-23(33-15-9-27-12(3)28-10-15)31-22(18)32-6-5-14(26)7-11(32)2/h4,8-11,14H,1,5-7,26H2,2-3H3,(H,29,30,31)/t11-,14?/m1/s1
InChIKeyIDKYEOJVHXCYJQ-YNODCEANSA-N
MW451.48 g/mol
LogP4.24
Rot. Bonds4

About (2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine

(2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine (PubChem CID 144589781) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is (2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine.

Molecular Properties

Compound Name(2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine
PubChem CID144589781
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name(2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine
SMILESC=Cc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(N)C[C@H]3C)c12
InChIInChI=1S/C23H23F2N7O/c1-4-13-8-16(24)19(25)17-18-21(29-20(13)17)30-23(33-15-9-27-12(3)28-10-15)31-22(18)32-6-5-14(26)7-11(32)2/h4,8-11,14H,1,5-7,26H2,2-3H3,(H,29,30,31)/t11-,14?/m1/s1
InChIKeyIDKYEOJVHXCYJQ-YNODCEANSA-N
XLogP4.24
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[[4-[(2R)-4-amino-2-methylpiperidin-1-yl]-6-fluoro-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-fluoro-2-pyridinyl]ethanol;N-methylmethanamine
CID 144589983
(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-(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-(3-aminopiperidin-1-yl)-6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole-5-carbonitrile
CID 123646634
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
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-(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-[(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
[(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate
CID 90066603
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine?
The IUPAC name of (2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine (CID 144589781) is (2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine.
What is the SMILES notation for (2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine?
The canonical SMILES for (2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine is C=Cc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(N)C[C@H]3C)c12.
What is the InChIKey of (2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine?
The InChIKey is IDKYEOJVHXCYJQ-YNODCEANSA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-4-13-8-16(24)19(25)17-18-21(29-20(13)17)30-23(33-15-9-27-12(3)28-10-15)31-22(18)32-6-5-14(26)7-11(32)2/h4,8-11,14H,1,5-7,26H2,2-3H3,(H,29,30,31)/t11-,14?/m1/s1.
What are the key properties of (2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine?
(2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine has a molecular weight of 451.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[8-ethenyl-5,6-difluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-methylpiperidin-4-amine is sourced from PubChem (CID 144589781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).