7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane

C67H68N18O4S2 — CID 167557388

About 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane

7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane (PubChem CID 167557388) has the molecular formula C67H68N18O4S2 and a molecular weight of 1253.54 g/mol. Its IUPAC name is 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane.

Molecular Properties

• Compound Name: 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane
• PubChem CID: 167557388
• Molecular Formula: C67H68N18O4S2
• Molecular Weight: 1253.54 g/mol
• Exact Mass: 1252.51
• IUPAC Name: 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane
• SMILES: C.C.COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3-c2cncc(CS(=O)c3ccc4ccc(N5CCC5)nc4c3)c2)c(OC)c1.Cn1ccc(-c2cn(-c3cncc(CS(=O)c4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
• InChI: InChI=1S/C37H35N9O3S.C28H25N9OS.2CH4/c1-44-14-11-31(43-44)30-21-46(37-35(30)36(40-23-41-37)39-19-26-5-8-28(48-2)16-33(26)49-3)27-15-24(18-38-20-27)22-50(47)29-9-6-25-7-10-34(42-32(25)17-29)45-12-4-13-45;1-35-10-7-23(34-35)22-15-37(28-26(22)27(29)31-17-32-28)20-11-18(13-30-14-20)16-39(38)21-5-3-19-4-6-25(33-24(19)12-21)36-8-2-9-36;;/h5-11,14-18,20-21,23H,4,12-13,19,22H2,1-3H3,(H,39,40,41);3-7,10-15,17H,2,8-9,16H2,1H3,(H2,29,31,32);2*1H4
• InChIKey: DEMTYARLOYBENT-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 245.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.54
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane?

The IUPAC name of 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane (CID 167557388) is 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane.

What is the SMILES notation for 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane?

The canonical SMILES for 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane is C.C.COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3-c2cncc(CS(=O)c3ccc4ccc(N5CCC5)nc4c3)c2)c(OC)c1.Cn1ccc(-c2cn(-c3cncc(CS(=O)c4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1.

What is the InChIKey of 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane?

The InChIKey is DEMTYARLOYBENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N9O3S.C28H25N9OS.2CH4/c1-44-14-11-31(43-44)30-21-46(37-35(30)36(40-23-41-37)39-19-26-5-8-28(48-2)16-33(26)49-3)27-15-24(18-38-20-27)22-50(47)29-9-6-25-7-10-34(42-32(25)17-29)45-12-4-13-45;1-35-10-7-23(34-35)22-15-37(28-26(22)27(29)31-17-32-28)20-11-18(13-30-14-20)16-39(38)21-5-3-19-4-6-25(33-24(19)12-21)36-8-2-9-36;;/h5-11,14-18,20-21,23H,4,12-13,19,22H2,1-3H3,(H,39,40,41);3-7,10-15,17H,2,8-9,16H2,1H3,(H2,29,31,32);2*1H4.

What are the key properties of 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane?

7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane has a molecular weight of 1253.54 g/mol, XLogP of 11.05, 17 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;7-[5-[[2-(azetidin-1-yl)quinolin-7-yl]sulfinylmethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;methane is sourced from PubChem (CID 167557388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).