[(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate

C23H27F2N8O5P — CID 155392500

IUPAC[(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate
SMILESCNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc([C@H](C)OP(=O)(O)O)nc3)nc(N3CCCC[C@H](N)C3)c12
InChIInChI=1S/C23H27F2N8O5P/c1-11(38-39(34,35)36)20-28-8-13(9-29-20)37-23-31-21-17(22(32-23)33-6-4-3-5-12(26)10-33)16-18(25)14(24)7-15(27-2)19(16)30-21/h7-9,11-12,27H,3-6,10,26H2,1-2H3,(H,30,31,32)(H2,34,35,36)/t11-,12-/m0/s1
InChIKeyNLVPZAJVTYBQCI-RYUDHWBXSA-N
MW564.49 g/mol
LogP3.50
Rot. Bonds7

About [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate

[(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate (PubChem CID 155392500) has the molecular formula C23H27F2N8O5P and a molecular weight of 564.49 g/mol. Its IUPAC name is [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate
PubChem CID155392500
Molecular FormulaC23H27F2N8O5P
Molecular Weight564.49 g/mol
Exact Mass564.18
IUPAC Name[(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate
SMILESCNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc([C@H](C)OP(=O)(O)O)nc3)nc(N3CCCC[C@H](N)C3)c12
InChIInChI=1S/C23H27F2N8O5P/c1-11(38-39(34,35)36)20-28-8-13(9-29-20)37-23-31-21-17(22(32-23)33-6-4-3-5-12(26)10-33)16-18(25)14(24)7-15(27-2)19(16)30-21/h7-9,11-12,27H,3-6,10,26H2,1-2H3,(H,30,31,32)(H2,34,35,36)/t11-,12-/m0/s1
InChIKeyNLVPZAJVTYBQCI-RYUDHWBXSA-N
XLogP3.50
TPSA184.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate with MolForge

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Related Compounds

[(1R)-1-[5-[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate
CID 90066603
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-(3-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123939538
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
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
(1R)-1-[5-[[4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 90066440
1-[5-[[4-(5-amino-6-methyl-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 123946869
6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
CID 123305073
(1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 90066398
tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 130337324
(1R)-1-[5-[[6-fluoro-8-(methylamino)-4-morpholin-4-yl-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
CID 90066556

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate?
The IUPAC name of [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate (CID 155392500) is [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate.
What is the SMILES notation for [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate?
The canonical SMILES for [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate is CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc([C@H](C)OP(=O)(O)O)nc3)nc(N3CCCC[C@H](N)C3)c12.
What is the InChIKey of [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate?
The InChIKey is NLVPZAJVTYBQCI-RYUDHWBXSA-N. The full InChI is InChI=1S/C23H27F2N8O5P/c1-11(38-39(34,35)36)20-28-8-13(9-29-20)37-23-31-21-17(22(32-23)33-6-4-3-5-12(26)10-33)16-18(25)14(24)7-15(27-2)19(16)30-21/h7-9,11-12,27H,3-6,10,26H2,1-2H3,(H,30,31,32)(H2,34,35,36)/t11-,12-/m0/s1.
What are the key properties of [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate?
[(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate has a molecular weight of 564.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[[4-[(3S)-3-aminoazepan-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 155392500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).