[1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid)

C64H89ClF6N14O18S2 — CID 164947833

IUPAC[1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(N5CC(CO)C5)C4)ccc3OCC)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCC1CN(C2CNC2)C1.OCC1CNC1
InChIInChI=1S/C24H32N6O5S.C17H19ClN4O4S.C8H13NO3.C7H14N2O.C4H9NO.2C2HF3O2/c1-4-6-19-21-22(28(3)27-19)24(32)26-23(25-21)18-9-17(7-8-20(18)35-5-2)36(33,34)30-12-16(13-30)29-10-15(11-29)14-31;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;1-8(2,3)12-7(11)9-4-6(10)5-9;10-5-6-3-9(4-6)7-1-8-2-7;6-3-4-1-5-2-4;2*3-2(4,5)1(6)7/h7-9,15-16,31H,4-6,10-14H2,1-3H3,(H,25,26,32);7-9H,4-6H2,1-3H3,(H,19,20,23);4-5H2,1-3H3;6-8,10H,1-5H2;4-6H,1-3H2;2*(H,6,7)
InChIKeyFUCBAZGXAHJFSS-UHFFFAOYSA-N
MW1556.07 g/mol
LogP3.73
Rot. Bonds18

About [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid)

[1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid) (PubChem CID 164947833) has the molecular formula C64H89ClF6N14O18S2 and a molecular weight of 1556.07 g/mol. Its IUPAC name is [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid)
PubChem CID164947833
Molecular FormulaC64H89ClF6N14O18S2
Molecular Weight1556.07 g/mol
Exact Mass1554.55
IUPAC Name[1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(N5CC(CO)C5)C4)ccc3OCC)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCC1CN(C2CNC2)C1.OCC1CNC1
InChIInChI=1S/C24H32N6O5S.C17H19ClN4O4S.C8H13NO3.C7H14N2O.C4H9NO.2C2HF3O2/c1-4-6-19-21-22(28(3)27-19)24(32)26-23(25-21)18-9-17(7-8-20(18)35-5-2)36(33,34)30-12-16(13-30)29-10-15(11-29)14-31;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;1-8(2,3)12-7(11)9-4-6(10)5-9;10-5-6-3-9(4-6)7-1-8-2-7;6-3-4-1-5-2-4;2*3-2(4,5)1(6)7/h7-9,15-16,31H,4-6,10-14H2,1-3H3,(H,25,26,32);7-9H,4-6H2,1-3H3,(H,19,20,23);4-5H2,1-3H3;6-8,10H,1-5H2;4-6H,1-3H2;2*(H,6,7)
InChIKeyFUCBAZGXAHJFSS-UHFFFAOYSA-N
XLogP3.73
TPSA429.56 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.07
LogP ≤ 53.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Analyze [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid) (CID 164947833) is [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)OC(=O)N1CC(=O)C1.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC(N5CC(CO)C5)C4)ccc3OCC)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCC1CN(C2CNC2)C1.OCC1CNC1.
What is the InChIKey of [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FUCBAZGXAHJFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O5S.C17H19ClN4O4S.C8H13NO3.C7H14N2O.C4H9NO.2C2HF3O2/c1-4-6-19-21-22(28(3)27-19)24(32)26-23(25-21)18-9-17(7-8-20(18)35-5-2)36(33,34)30-12-16(13-30)29-10-15(11-29)14-31;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;1-8(2,3)12-7(11)9-4-6(10)5-9;10-5-6-3-9(4-6)7-1-8-2-7;6-3-4-1-5-2-4;2*3-2(4,5)1(6)7/h7-9,15-16,31H,4-6,10-14H2,1-3H3,(H,25,26,32);7-9H,4-6H2,1-3H3,(H,19,20,23);4-5H2,1-3H3;6-8,10H,1-5H2;4-6H,1-3H2;2*(H,6,7).
What are the key properties of [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid)?
[1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1556.07 g/mol, XLogP of 3.73, 18 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azetidin-3-yl)azetidin-3-yl]methanol;azetidin-3-ylmethanol;tert-butyl 3-oxoazetidine-1-carboxylate;5-[2-ethoxy-5-[3-[3-(hydroxymethyl)azetidin-1-yl]azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164947833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).