deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C43H60IN9O5 — CID 160597875

About deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160597875) has the molecular formula C43H60IN9O5 and a molecular weight of 910.92 g/mol. Its IUPAC name is deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 160597875
• Molecular Formula: C43H60IN9O5
• Molecular Weight: 910.92 g/mol
• Exact Mass: 910.38
• IUPAC Name: deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COCCOc1ncc(N)c(NCc2ccc(CCN3CCCC3)cc2)n1.COCCOc1ncc2c(n1)N(Cc1ccc(CCN3CCCC3)cc1)C(=O)C2.[2H]CI
• InChI: InChI=1S/C22H28N4O3.C20H29N5O2.CH3I/c1-28-12-13-29-22-23-15-19-14-20(27)26(21(19)24-22)16-18-6-4-17(5-7-18)8-11-25-9-2-3-10-25;1-26-12-13-27-20-23-15-18(21)19(24-20)22-14-17-6-4-16(5-7-17)8-11-25-9-2-3-10-25;1-2/h4-7,15H,2-3,8-14,16H2,1H3;4-7,15H,2-3,8-14,21H2,1H3,(H,22,23,24);1H3/i;;1D
• InChIKey: RDWMROWCMUQGAZ-PRQZKWGPSA-N
• XLogP: 5.61
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.92
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160597875) is deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1ncc(N)c(NCc2ccc(CCN3CCCC3)cc2)n1.COCCOc1ncc2c(n1)N(Cc1ccc(CCN3CCCC3)cc1)C(=O)C2.[2H]CI.

What is the InChIKey of deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is RDWMROWCMUQGAZ-PRQZKWGPSA-N. The full InChI is InChI=1S/C22H28N4O3.C20H29N5O2.CH3I/c1-28-12-13-29-22-23-15-19-14-20(27)26(21(19)24-22)16-18-6-4-17(5-7-18)8-11-25-9-2-3-10-25;1-26-12-13-27-20-23-15-18(21)19(24-20)22-14-17-6-4-16(5-7-17)8-11-25-9-2-3-10-25;1-2/h4-7,15H,2-3,8-14,16H2,1H3;4-7,15H,2-3,8-14,21H2,1H3,(H,22,23,24);1H3/i;;1D.

What are the key properties of deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 910.92 g/mol, XLogP of 5.61, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(iodo)methane;2-(2-methoxyethoxy)-4-N-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]pyrimidine-4,5-diamine;2-(2-methoxyethoxy)-7-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160597875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).