(3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

C₂₁H₂₇N₇O₃S — CID 118869234

About (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

(3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine (PubChem CID 118869234) has the molecular formula C₂₁H₂₇N₇O₃S and a molecular weight of 457.56 g/mol. Its IUPAC name is (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine.

Molecular Properties

• Compound Name: (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
• PubChem CID: 118869234
• Molecular Formula: C₂₁H₂₇N₇O₃S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.19
• IUPAC Name: (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
• SMILES: C[C@@H]1COCCN1c1cc(N2CCN(S(C)(=O)=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1
• InChI: InChI=1S/C21H27N7O3S/c1-15-14-31-12-11-28(15)19-13-18(26-7-9-27(10-8-26)32(2,29)30)16-3-5-22-21(20(16)24-19)17-4-6-23-25-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,23,25)/t15-/m1/s1
• InChIKey: PCENXOZMURIZBY-OAHLLOKOSA-N
• XLogP: 1.33
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?

The IUPAC name of (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine (CID 118869234) is (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine.

What is the SMILES notation for (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?

The canonical SMILES for (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine is C[C@@H]1COCCN1c1cc(N2CCN(S(C)(=O)=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1.

What is the InChIKey of (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?

The InChIKey is PCENXOZMURIZBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-15-14-31-12-11-28(15)19-13-18(26-7-9-27(10-8-26)32(2,29)30)16-3-5-22-21(20(16)24-19)17-4-6-23-25-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,23,25)/t15-/m1/s1.

What are the key properties of (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?

(3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine has a molecular weight of 457.56 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-4-[4-(4-methylsulfonylpiperazin-1-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine is sourced from PubChem (CID 118869234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118869234 — identifiers, structure, computed properties (public domain)

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