4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C30H30N6O3S2 — CID 158321024

About 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 158321024) has the molecular formula C30H30N6O3S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• PubChem CID: 158321024
• Molecular Formula: C30H30N6O3S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.18
• IUPAC Name: 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
• SMILES: Cc1ncc(S(=O)(=O)Cc2cccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc23)s1
• InChI: InChI=1S/C30H30N6O3S2/c1-19-10-11-23-21(18-41(37,38)27-17-34-20(2)40-27)6-3-8-24(23)28(19)39-29-25(9-5-14-32-29)26-12-15-33-30(36-26)35-22-7-4-13-31-16-22/h3,5-6,8-12,14-15,17,22,31H,4,7,13,16,18H2,1-2H3,(H,33,35,36)/t22-/m0/s1
• InChIKey: GOVSEAVFNCUFEP-QFIPXVFZSA-N
• XLogP: 5.70
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 158321024) is 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1ncc(S(=O)(=O)Cc2cccc3c(Oc4ncccc4-c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc23)s1.

What is the InChIKey of 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

The InChIKey is GOVSEAVFNCUFEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30N6O3S2/c1-19-10-11-23-21(18-41(37,38)27-17-34-20(2)40-27)6-3-8-24(23)28(19)39-29-25(9-5-14-32-29)26-12-15-33-30(36-26)35-22-7-4-13-31-16-22/h3,5-6,8-12,14-15,17,22,31H,4,7,13,16,18H2,1-2H3,(H,33,35,36)/t22-/m0/s1.

What are the key properties of 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?

4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 586.74 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)sulfonylmethyl]naphthalen-1-yl]oxy-3-pyridinyl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 158321024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).