tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate

C47H52F4N12O10S2 — CID 148767286

IUPACtert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate
SMILESCC(O)c1ncc(Oc2nc(N3CC4(CCCC4N)C3)c3c(n2)[nH]c2c(N(CCS(=O)(=O)c4nc(S(C)(=O)=O)c5c(n4)[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c45)C(=O)OC(C)(C)C)cc(F)c(F)c23)cn1
InChIInChI=1S/C47H52F4N12O10S2/c1-21(64)36-53-17-22(18-54-36)71-41-57-37-30(39(59-41)62-19-47(20-62)12-10-11-27(47)52)28-32(50)24(49)16-26(35(28)56-37)63(44(66)73-46(5,6)7)13-14-75(69,70)42-58-38-31(40(60-42)74(9,67)68)29-33(51)23(48)15-25(34(29)55-38)61(8)43(65)72-45(2,3)4/h15-18,21,27,64H,10-14,19-20,52H2,1-9H3,(H,55,58,60)(H,56,57,59)
InChIKeyOHSHQETYYAAEFC-UHFFFAOYSA-N
MW1085.13 g/mol
LogP7.04
Rot. Bonds11

About tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate

tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate (PubChem CID 148767286) has the molecular formula C47H52F4N12O10S2 and a molecular weight of 1085.13 g/mol. Its IUPAC name is tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate
PubChem CID148767286
Molecular FormulaC47H52F4N12O10S2
Molecular Weight1085.13 g/mol
Exact Mass1084.33
IUPAC Nametert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate
SMILESCC(O)c1ncc(Oc2nc(N3CC4(CCCC4N)C3)c3c(n2)[nH]c2c(N(CCS(=O)(=O)c4nc(S(C)(=O)=O)c5c(n4)[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c45)C(=O)OC(C)(C)C)cc(F)c(F)c23)cn1
InChIInChI=1S/C47H52F4N12O10S2/c1-21(64)36-53-17-22(18-54-36)71-41-57-37-30(39(59-41)62-19-47(20-62)12-10-11-27(47)52)28-32(50)24(49)16-26(35(28)56-37)63(44(66)73-46(5,6)7)13-14-75(69,70)42-58-38-31(40(60-42)74(9,67)68)29-33(51)23(48)15-25(34(29)55-38)61(8)43(65)72-45(2,3)4/h15-18,21,27,64H,10-14,19-20,52H2,1-9H3,(H,55,58,60)(H,56,57,59)
InChIKeyOHSHQETYYAAEFC-UHFFFAOYSA-N
XLogP7.04
TPSA295.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.13
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate (CID 148767286) is tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate is CC(O)c1ncc(Oc2nc(N3CC4(CCCC4N)C3)c3c(n2)[nH]c2c(N(CCS(=O)(=O)c4nc(S(C)(=O)=O)c5c(n4)[nH]c4c(N(C)C(=O)OC(C)(C)C)cc(F)c(F)c45)C(=O)OC(C)(C)C)cc(F)c(F)c23)cn1.
What is the InChIKey of tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate?
The InChIKey is OHSHQETYYAAEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F4N12O10S2/c1-21(64)36-53-17-22(18-54-36)71-41-57-37-30(39(59-41)62-19-47(20-62)12-10-11-27(47)52)28-32(50)24(49)16-26(35(28)56-37)63(44(66)73-46(5,6)7)13-14-75(69,70)42-58-38-31(40(60-42)74(9,67)68)29-33(51)23(48)15-25(34(29)55-38)61(8)43(65)72-45(2,3)4/h15-18,21,27,64H,10-14,19-20,52H2,1-9H3,(H,55,58,60)(H,56,57,59).
What are the key properties of tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate?
tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate has a molecular weight of 1085.13 g/mol, XLogP of 7.04, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-amino-2-azaspiro[3.4]octan-2-yl)-5,6-difluoro-2-[2-(1-hydroxyethyl)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-[2-[[5,6-difluoro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonyl-9H-pyrimido[4,5-b]indol-2-yl]sulfonyl]ethyl]carbamate is sourced from PubChem (CID 148767286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).