[5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol

C27H32Cl2N6O3 — CID 58657801

About [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol

[5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol (PubChem CID 58657801) has the molecular formula C27H32Cl2N6O3 and a molecular weight of 559.50 g/mol. Its IUPAC name is [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol.

Molecular Properties

• Compound Name: [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol
• PubChem CID: 58657801
• Molecular Formula: C27H32Cl2N6O3
• Molecular Weight: 559.50 g/mol
• Exact Mass: 558.19
• IUPAC Name: [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol
• SMILES: C[C@@H]1CN(c2ncc(COCO)cc2Cl)CCN1c1cc(-c2ccc(Cl)cc2)nc(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C27H32Cl2N6O3/c1-18-14-33(26-23(29)11-20(13-30-26)16-38-17-36)7-8-34(18)25-12-24(21-3-5-22(28)6-4-21)31-27(32-25)35-9-10-37-15-19(35)2/h3-6,11-13,18-19,36H,7-10,14-17H2,1-2H3/t18-,19-/m1/s1
• InChIKey: RGFZZZZMGWQPGT-RTBURBONSA-N
• XLogP: 4.25
• TPSA: 87.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol?

The IUPAC name of [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol (CID 58657801) is [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol.

What is the SMILES notation for [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol?

The canonical SMILES for [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol is C[C@@H]1CN(c2ncc(COCO)cc2Cl)CCN1c1cc(-c2ccc(Cl)cc2)nc(N2CCOC[C@H]2C)n1.

What is the InChIKey of [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol?

The InChIKey is RGFZZZZMGWQPGT-RTBURBONSA-N. The full InChI is InChI=1S/C27H32Cl2N6O3/c1-18-14-33(26-23(29)11-20(13-30-26)16-38-17-36)7-8-34(18)25-12-24(21-3-5-22(28)6-4-21)31-27(32-25)35-9-10-37-15-19(35)2/h3-6,11-13,18-19,36H,7-10,14-17H2,1-2H3/t18-,19-/m1/s1.

What are the key properties of [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol?

[5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol has a molecular weight of 559.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-6-[(3R)-4-[6-(4-chlorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methoxymethanol is sourced from PubChem (CID 58657801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).