6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine

C34H26F2N14O2 — CID 155370968

IUPAC6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cncnc3)nc(N3CC4CC3N4CNc3cc(F)cc4c3[nH]c3nc(Oc5cncnc5)ncc34)c12
InChIInChI=1S/C34H26F2N14O2/c1-37-24-4-17(36)3-22-27-31(45-29(22)24)47-34(52-20-9-40-14-41-10-20)48-32(27)49-12-18-6-26(49)50(18)15-43-25-5-16(35)2-21-23-11-42-33(46-30(23)44-28(21)25)51-19-7-38-13-39-8-19/h2-5,7-11,13-14,18,26,37,43H,6,12,15H2,1H3,(H,42,44,46)(H,45,47,48)
InChIKeyBHVYMTGFIDEWEZ-UHFFFAOYSA-N
MW700.67 g/mol
LogP5.31
Rot. Bonds9

About 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine

6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 155370968) has the molecular formula C34H26F2N14O2 and a molecular weight of 700.67 g/mol. Its IUPAC name is 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID155370968
Molecular FormulaC34H26F2N14O2
Molecular Weight700.67 g/mol
Exact Mass700.23
IUPAC Name6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cncnc3)nc(N3CC4CC3N4CNc3cc(F)cc4c3[nH]c3nc(Oc5cncnc5)ncc34)c12
InChIInChI=1S/C34H26F2N14O2/c1-37-24-4-17(36)3-22-27-31(45-29(22)24)47-34(52-20-9-40-14-41-10-20)48-32(27)49-12-18-6-26(49)50(18)15-43-25-5-16(35)2-21-23-11-42-33(46-30(23)44-28(21)25)51-19-7-38-13-39-8-19/h2-5,7-11,13-14,18,26,37,43H,6,12,15H2,1H3,(H,42,44,46)(H,45,47,48)
InChIKeyBHVYMTGFIDEWEZ-UHFFFAOYSA-N
XLogP5.31
TPSA183.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.67
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine (CID 155370968) is 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cncnc3)nc(N3CC4CC3N4CNc3cc(F)cc4c3[nH]c3nc(Oc5cncnc5)ncc34)c12.
What is the InChIKey of 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is BHVYMTGFIDEWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N14O2/c1-37-24-4-17(36)3-22-27-31(45-29(22)24)47-34(52-20-9-40-14-41-10-20)48-32(27)49-12-18-6-26(49)50(18)15-43-25-5-16(35)2-21-23-11-42-33(46-30(23)44-28(21)25)51-19-7-38-13-39-8-19/h2-5,7-11,13-14,18,26,37,43H,6,12,15H2,1H3,(H,42,44,46)(H,45,47,48).
What are the key properties of 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine?
6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 700.67 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[5-[[(6-fluoro-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-yl)amino]methyl]-2,5-diazabicyclo[2.1.1]hexan-2-yl]-N-methyl-2-pyrimidin-5-yloxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 155370968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).