N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide

C28H31ClN6O3S — CID 135327764

About N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide

N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide (PubChem CID 135327764) has the molecular formula C28H31ClN6O3S and a molecular weight of 567.12 g/mol. Its IUPAC name is N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
• PubChem CID: 135327764
• Molecular Formula: C28H31ClN6O3S
• Molecular Weight: 567.12 g/mol
• Exact Mass: 566.19
• IUPAC Name: N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1c(Cl)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
• InChI: InChI=1S/C28H31ClN6O3S/c1-3-16-39(36,37)35-25-20-9-8-18(2)26(21(20)10-11-23(25)29)38-27-22(7-5-14-31-27)24-12-15-32-28(34-24)33-19-6-4-13-30-17-19/h5,7-12,14-15,19,30,35H,3-4,6,13,16-17H2,1-2H3,(H,32,33,34)/t19-/m0/s1
• InChIKey: YYKZNDSQLFJNRS-IBGZPJMESA-N
• XLogP: 5.76
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.12
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide?

The IUPAC name of N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide (CID 135327764) is N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide.

What is the SMILES notation for N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide?

The canonical SMILES for N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(Cl)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.

What is the InChIKey of N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide?

The InChIKey is YYKZNDSQLFJNRS-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31ClN6O3S/c1-3-16-39(36,37)35-25-20-9-8-18(2)26(21(20)10-11-23(25)29)38-27-22(7-5-14-31-27)24-12-15-32-28(34-24)33-19-6-4-13-30-17-19/h5,7-12,14-15,19,30,35H,3-4,6,13,16-17H2,1-2H3,(H,32,33,34)/t19-/m0/s1.

What are the key properties of N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide?

N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide has a molecular weight of 567.12 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 135327764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).