(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

C19H18FN7O2 — CID 90066255

IUPAC(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
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)[C@@H](N)[C@@H](O)C2
InChIInChI=1S/C19H18FN7O2/c1-7-23-5-8(6-24-7)29-19-26-17-14-13-9(3-12(28)15(17)21)10(20)4-11(22-2)16(13)25-18(14)27-19/h4-6,12,15,22,28H,3,21H2,1-2H3,(H,25,26,27)/t12-,15-/m0/s1
InChIKeyPMHRNCMQVQDUIR-WFASDCNBSA-N
MW395.40 g/mol
LogP2.10
Rot. Bonds3

About (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

(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 (PubChem CID 90066255) has the molecular formula C19H18FN7O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90066255
Molecular FormulaC19H18FN7O2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name(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
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)[C@@H](N)[C@@H](O)C2
InChIInChI=1S/C19H18FN7O2/c1-7-23-5-8(6-24-7)29-19-26-17-14-13-9(3-12(28)15(17)21)10(20)4-11(22-2)16(13)25-18(14)27-19/h4-6,12,15,22,28H,3,21H2,1-2H3,(H,25,26,27)/t12-,15-/m0/s1
InChIKeyPMHRNCMQVQDUIR-WFASDCNBSA-N
XLogP2.10
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
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
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
(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-[(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
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[3.1.0]hexan-3-yl)-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-6-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-8-amine
CID 155370727
4-[4-(1-aminocyclopropyl)phenyl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 118346669
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)[C@@H](N)[C@@H](O)C2.
What is the InChIKey of (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?
The InChIKey is PMHRNCMQVQDUIR-WFASDCNBSA-N. The full InChI is InChI=1S/C19H18FN7O2/c1-7-23-5-8(6-24-7)29-19-26-17-14-13-9(3-12(28)15(17)21)10(20)4-11(22-2)16(13)25-18(14)27-19/h4-6,12,15,22,28H,3,21H2,1-2H3,(H,25,26,27)/t12-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.40 g/mol, XLogP of 2.10, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90066255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).