[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid

C23H25FN8O3 — CID 118340303

IUPAC[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid
SMILESCNc1cc(F)cc2c1[nH]c1nc(OC3(C)N=CC=CN3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)O)c12
InChIInChI=1S/C23H25FN8O3/c1-23(26-4-3-5-27-23)35-21-30-19-17(14-7-12(24)8-16(25-2)18(14)29-19)20(31-21)32-10-11-6-13(32)9-15(11)28-22(33)34/h3-5,7-8,11,13,15,25-26,28H,6,9-10H2,1-2H3,(H,33,34)(H,29,30,31)/t11-,13-,15-,23?/m1/s1
InChIKeyZMZXOBUGLSNTMQ-KFSIMTCUSA-N
MW480.50 g/mol
LogP2.77
Rot. Bonds5

About [(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid

[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid (PubChem CID 118340303) has the molecular formula C23H25FN8O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is [(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid
PubChem CID118340303
Molecular FormulaC23H25FN8O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid
SMILESCNc1cc(F)cc2c1[nH]c1nc(OC3(C)N=CC=CN3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)O)c12
InChIInChI=1S/C23H25FN8O3/c1-23(26-4-3-5-27-23)35-21-30-19-17(14-7-12(24)8-16(25-2)18(14)29-19)20(31-21)32-10-11-6-13(32)9-15(11)28-22(33)34/h3-5,7-8,11,13,15,25-26,28H,6,9-10H2,1-2H3,(H,33,34)(H,29,30,31)/t11-,13-,15-,23?/m1/s1
InChIKeyZMZXOBUGLSNTMQ-KFSIMTCUSA-N
XLogP2.77
TPSA139.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid?
The IUPAC name of [(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid (CID 118340303) is [(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid.
What is the SMILES notation for [(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid?
The canonical SMILES for [(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid is CNc1cc(F)cc2c1[nH]c1nc(OC3(C)N=CC=CN3)nc(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)O)c12.
What is the InChIKey of [(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid?
The InChIKey is ZMZXOBUGLSNTMQ-KFSIMTCUSA-N. The full InChI is InChI=1S/C23H25FN8O3/c1-23(26-4-3-5-27-23)35-21-30-19-17(14-7-12(24)8-16(25-2)18(14)29-19)20(31-21)32-10-11-6-13(32)9-15(11)28-22(33)34/h3-5,7-8,11,13,15,25-26,28H,6,9-10H2,1-2H3,(H,33,34)(H,29,30,31)/t11-,13-,15-,23?/m1/s1.
What are the key properties of [(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid?
[(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid has a molecular weight of 480.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R)-2-[6-fluoro-8-(methylamino)-2-[(2-methyl-1H-pyrimidin-2-yl)oxy]-9H-pyrimido[4,5-b]indol-4-yl]-2-azabicyclo[2.2.1]heptan-5-yl]carbamic acid is sourced from PubChem (CID 118340303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).