N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

C29H38N6O5 — CID 163968375

About N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 163968375) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 163968375
• Molecular Formula: C29H38N6O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.29
• IUPAC Name: N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
• SMILES: CCOC(C)(C)O[C@H]1C[C@H](n2ccc3c(N=CN(C)C)ncnc32)O[C@@H]1COC1C=c2ncc(OC)cc2=CC1
• InChI: InChI=1S/C29H38N6O5/c1-7-38-29(2,3)40-24-14-26(35-11-10-22-27(33-18-34(4)5)31-17-32-28(22)35)39-25(24)16-37-20-9-8-19-12-21(36-6)15-30-23(19)13-20/h8,10-13,15,17-18,20,24-26H,7,9,14,16H2,1-6H3/t20?,24-,25+,26+/m0/s1
• InChIKey: SNVCTYBDAREIJV-HEPOIJRFSA-N
• XLogP: 2.55
• TPSA: 105.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 163968375) is N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is CCOC(C)(C)O[C@H]1C[C@H](n2ccc3c(N=CN(C)C)ncnc32)O[C@@H]1COC1C=c2ncc(OC)cc2=CC1.

What is the InChIKey of N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

The InChIKey is SNVCTYBDAREIJV-HEPOIJRFSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-7-38-29(2,3)40-24-14-26(35-11-10-22-27(33-18-34(4)5)31-17-32-28(22)35)39-25(24)16-37-20-9-8-19-12-21(36-6)15-30-23(19)13-20/h8,10-13,15,17-18,20,24-26H,7,9,14,16H2,1-6H3/t20?,24-,25+,26+/m0/s1.

What are the key properties of N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?

N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 550.66 g/mol, XLogP of 2.55, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-[(2R,4S,5R)-4-(2-ethoxypropan-2-yloxy)-5-[(3-methoxy-6,7-dihydroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 163968375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).