N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

C26H32N6O — CID 162658076

About N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 162658076) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 162658076
• Molecular Formula: C26H32N6O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.26
• IUPAC Name: N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: COc1cc(CNCCN(C)C)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1
• InChI: InChI=1S/C26H32N6O/c1-18(20-8-6-5-7-9-20)30-25-22-15-23(31-26(22)29-17-28-25)21-11-10-19(14-24(21)33-4)16-27-12-13-32(2)3/h5-11,14-15,17-18,27H,12-13,16H2,1-4H3,(H2,28,29,30,31)/t18-/m1/s1
• InChIKey: KAUHLSANPPJFIP-GOSISDBHSA-N
• XLogP: 4.46
• TPSA: 78.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 162658076) is N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is COc1cc(CNCCN(C)C)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1.

What is the InChIKey of N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is KAUHLSANPPJFIP-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32N6O/c1-18(20-8-6-5-7-9-20)30-25-22-15-23(31-26(22)29-17-28-25)21-11-10-19(14-24(21)33-4)16-27-12-13-32(2)3/h5-11,14-15,17-18,27H,12-13,16H2,1-4H3,(H2,28,29,30,31)/t18-/m1/s1.

What are the key properties of N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 444.58 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 162658076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).