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]-(2-hydroxyethyl)amino]ethanol

C26H31FN8O3 — CID 90066450

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]-(2-hydroxyethyl)amino]ethanol
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N(CCO)CCO)c12
InChIInChI=1S/C26H31FN8O3/c1-14-29-11-18(12-30-14)38-26-32-24-22(19-8-16(27)9-20(28-2)23(19)31-24)25(33-26)35-13-15-7-17(35)10-21(15)34(3-5-36)4-6-37/h8-9,11-12,15,17,21,28,36-37H,3-7,10,13H2,1-2H3,(H,31,32,33)/t15-,17-,21-/m1/s1
InChIKeyLBEXPTXNFAUMLS-QLVMHMETSA-N
MW522.59 g/mol
LogP2.44
Rot. Bonds9

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]-(2-hydroxyethyl)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]-(2-hydroxyethyl)amino]ethanol (PubChem CID 90066450) has the molecular formula C26H31FN8O3 and a molecular weight of 522.59 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]-(2-hydroxyethyl)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]-(2-hydroxyethyl)amino]ethanol
PubChem CID90066450
Molecular FormulaC26H31FN8O3
Molecular Weight522.59 g/mol
Exact Mass522.25
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]-(2-hydroxyethyl)amino]ethanol
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N(CCO)CCO)c12
InChIInChI=1S/C26H31FN8O3/c1-14-29-11-18(12-30-14)38-26-32-24-22(19-8-16(27)9-20(28-2)23(19)31-24)25(33-26)35-13-15-7-17(35)10-21(15)34(3-5-36)4-6-37/h8-9,11-12,15,17,21,28,36-37H,3-7,10,13H2,1-2H3,(H,31,32,33)/t15-,17-,21-/m1/s1
InChIKeyLBEXPTXNFAUMLS-QLVMHMETSA-N
XLogP2.44
TPSA135.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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]-(2-hydroxyethyl)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]-(2-hydroxyethyl)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]-(2-hydroxyethyl)amino]ethanol (CID 90066450) 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]-(2-hydroxyethyl)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]-(2-hydroxyethyl)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]-(2-hydroxyethyl)amino]ethanol is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N(CCO)CCO)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]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is LBEXPTXNFAUMLS-QLVMHMETSA-N. The full InChI is InChI=1S/C26H31FN8O3/c1-14-29-11-18(12-30-14)38-26-32-24-22(19-8-16(27)9-20(28-2)23(19)31-24)25(33-26)35-13-15-7-17(35)10-21(15)34(3-5-36)4-6-37/h8-9,11-12,15,17,21,28,36-37H,3-7,10,13H2,1-2H3,(H,31,32,33)/t15-,17-,21-/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]-(2-hydroxyethyl)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]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 522.59 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 90066450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).