4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine

C25H28ClFN6O2 — CID 90785493

IUPAC4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine
SMILESCOc1ccc(-c2cc(N3CCN(c4ncccc4Cl)CC3C)nc(N3CCOCC3)n2)cc1F
InChIInChI=1S/C25H28ClFN6O2/c1-17-16-32(24-19(26)4-3-7-28-24)8-9-33(17)23-15-21(18-5-6-22(34-2)20(27)14-18)29-25(30-23)31-10-12-35-13-11-31/h3-7,14-15,17H,8-13,16H2,1-2H3
InChIKeyDIHAVYXUHGCVAU-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.89
Rot. Bonds5

About 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine

4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine (PubChem CID 90785493) has the molecular formula C25H28ClFN6O2 and a molecular weight of 498.99 g/mol. Its IUPAC name is 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine
PubChem CID90785493
Molecular FormulaC25H28ClFN6O2
Molecular Weight498.99 g/mol
Exact Mass498.19
IUPAC Name4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine
SMILESCOc1ccc(-c2cc(N3CCN(c4ncccc4Cl)CC3C)nc(N3CCOCC3)n2)cc1F
InChIInChI=1S/C25H28ClFN6O2/c1-17-16-32(24-19(26)4-3-7-28-24)8-9-33(17)23-15-21(18-5-6-22(34-2)20(27)14-18)29-25(30-23)31-10-12-35-13-11-31/h3-7,14-15,17H,8-13,16H2,1-2H3
InChIKeyDIHAVYXUHGCVAU-UHFFFAOYSA-N
XLogP3.89
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine (CID 90785493) is 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine is COc1ccc(-c2cc(N3CCN(c4ncccc4Cl)CC3C)nc(N3CCOCC3)n2)cc1F.
What is the InChIKey of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine?
The InChIKey is DIHAVYXUHGCVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O2/c1-17-16-32(24-19(26)4-3-7-28-24)8-9-33(17)23-15-21(18-5-6-22(34-2)20(27)14-18)29-25(30-23)31-10-12-35-13-11-31/h3-7,14-15,17H,8-13,16H2,1-2H3.
What are the key properties of 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine?
4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine has a molecular weight of 498.99 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 90785493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).