2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol (PubChem CID 153361838) has the molecular formula C31H40Cl2N6O4 and a molecular weight of 631.61 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol.

Molecular Properties

Compound Name	2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol
PubChem CID	153361838
Molecular Formula	C31H40Cl2N6O4
Molecular Weight	631.61 g/mol
Exact Mass	630.25
IUPAC Name	2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol
SMILES	CO.COC1CN(C)CCN(c2ncc(Oc3cc(CN4CCC(CC=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)C1
InChI	InChI=1S/C30H36Cl2N6O3.CH4O/c1-36-8-9-38(20-27(19-36)40-2)30-33-16-26(17-34-30)41-29-12-22(18-37-6-3-21(4-7-37)5-10-39)11-28(35-29)23-13-24(31)15-25(32)14-23;1-2/h10-17,21,27H,3-9,18-20H2,1-2H3;2H,1H3
InChIKey	PTLWUNMXANOPDR-UHFFFAOYSA-N
XLogP	4.81
TPSA	104.15 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol?

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol (CID 153361838) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol.

What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol?

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol is CO.COC1CN(C)CCN(c2ncc(Oc3cc(CN4CCC(CC=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)C1.

What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol?

The InChIKey is PTLWUNMXANOPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N6O3.CH4O/c1-36-8-9-38(20-27(19-36)40-2)30-33-16-26(17-34-30)41-29-12-22(18-37-6-3-21(4-7-37)5-10-39)11-28(35-29)23-13-24(31)15-25(32)14-23;1-2/h10-17,21,27H,3-9,18-20H2,1-2H3;2H,1H3.

What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol?

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol has a molecular weight of 631.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(6-methoxy-4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetaldehyde;methanol is sourced from PubChem (CID 153361838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).