N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane

C32H54N6O2 — CID 143753483

About N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane

N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane (PubChem CID 143753483) has the molecular formula C32H54N6O2 and a molecular weight of 554.82 g/mol. Its IUPAC name is N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane.

Molecular Properties

• Compound Name: N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane
• PubChem CID: 143753483
• Molecular Formula: C32H54N6O2
• Molecular Weight: 554.82 g/mol
• Exact Mass: 554.43
• IUPAC Name: N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane
• SMILES: C=C(CC)N(C)CCCN(C)Cc1c[nH]c2ncnc(Nc3cc(OC)c(C)c(C(C)C)c3)c12.CC.CCOC
• InChI: InChI=1S/C27H40N6O.C3H8O.C2H6/c1-9-19(4)33(7)12-10-11-32(6)16-21-15-28-26-25(21)27(30-17-29-26)31-22-13-23(18(2)3)20(5)24(14-22)34-8;1-3-4-2;1-2/h13-15,17-18H,4,9-12,16H2,1-3,5-8H3,(H2,28,29,30,31);3H2,1-2H3;1-2H3
• InChIKey: WDLMVDJUOGLMID-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 78.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.82
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane?

The IUPAC name of N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane (CID 143753483) is N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane.

What is the SMILES notation for N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane?

The canonical SMILES for N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane is C=C(CC)N(C)CCCN(C)Cc1c[nH]c2ncnc(Nc3cc(OC)c(C)c(C(C)C)c3)c12.CC.CCOC.

What is the InChIKey of N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane?

The InChIKey is WDLMVDJUOGLMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O.C3H8O.C2H6/c1-9-19(4)33(7)12-10-11-32(6)16-21-15-28-26-25(21)27(30-17-29-26)31-22-13-23(18(2)3)20(5)24(14-22)34-8;1-3-4-2;1-2/h13-15,17-18H,4,9-12,16H2,1-3,5-8H3,(H2,28,29,30,31);3H2,1-2H3;1-2H3.

What are the key properties of N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane?

N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane has a molecular weight of 554.82 g/mol, XLogP of 7.50, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-but-1-en-2-yl-N-[[4-(3-methoxy-4-methyl-5-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N,N'-dimethylpropane-1,3-diamine;ethane;methoxyethane is sourced from PubChem (CID 143753483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).