2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol

C24H27FN8O2 — CID 90066448

IUPAC2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NCCO)c12
InChIInChI=1S/C24H27FN8O2/c1-12-28-9-16(10-29-12)35-24-31-22-20(17-6-14(25)7-19(26-2)21(17)30-22)23(32-24)33-11-13-5-15(33)8-18(13)27-3-4-34/h6-7,9-10,13,15,18,26-27,34H,3-5,8,11H2,1-2H3,(H,30,31,32)/t13-,15-,18-/m1/s1
InChIKeyXZJMHLWAVRXUQP-DDUZABMNSA-N
MW478.53 g/mol
LogP2.73
Rot. Bonds7

About 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol

2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol (PubChem CID 90066448) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol
PubChem CID90066448
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NCCO)c12
InChIInChI=1S/C24H27FN8O2/c1-12-28-9-16(10-29-12)35-24-31-22-20(17-6-14(25)7-19(26-2)21(17)30-22)23(32-24)33-11-13-5-15(33)8-18(13)27-3-4-34/h6-7,9-10,13,15,18,26-27,34H,3-5,8,11H2,1-2H3,(H,30,31,32)/t13-,15-,18-/m1/s1
InChIKeyXZJMHLWAVRXUQP-DDUZABMNSA-N
XLogP2.73
TPSA124.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol?
The IUPAC name of 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol (CID 90066448) is 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol?
The canonical SMILES for 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NCCO)c12.
What is the InChIKey of 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol?
The InChIKey is XZJMHLWAVRXUQP-DDUZABMNSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-12-28-9-16(10-29-12)35-24-31-22-20(17-6-14(25)7-19(26-2)21(17)30-22)23(32-24)33-11-13-5-15(33)8-18(13)27-3-4-34/h6-7,9-10,13,15,18,26-27,34H,3-5,8,11H2,1-2H3,(H,30,31,32)/t13-,15-,18-/m1/s1.
What are the key properties of 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol?
2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol has a molecular weight of 478.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]amino]ethanol is sourced from PubChem (CID 90066448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).