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

C28H31ClN6O3S — CID 135328463

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

N-[5-[[5-chloro-3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide (PubChem CID 135328463) has the molecular formula C28H31ClN6O3S and a molecular weight of 567.12 g/mol. Its IUPAC name is N-[5-[[5-chloro-3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide
• PubChem CID: 135328463
• Molecular Formula: C28H31ClN6O3S
• Molecular Weight: 567.12 g/mol
• Exact Mass: 566.19
• IUPAC Name: N-[5-[[5-chloro-3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc2c(Oc3ncc(Cl)cc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
• InChI: InChI=1S/C28H31ClN6O3S/c1-3-14-39(36,37)35-25-8-4-7-22-21(25)10-9-18(2)26(22)38-27-23(15-19(29)16-32-27)24-11-13-31-28(34-24)33-20-6-5-12-30-17-20/h4,7-11,13,15-16,20,30,35H,3,5-6,12,14,17H2,1-2H3,(H,31,33,34)/t20-/m0/s1
• InChIKey: VKZFINUFMORNEG-FQEVSTJZSA-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-[5-[[5-chloro-3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide?

The IUPAC name of N-[5-[[5-chloro-3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide (CID 135328463) is N-[5-[[5-chloro-3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide.

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

The canonical SMILES for N-[5-[[5-chloro-3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc2c(Oc3ncc(Cl)cc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.

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

The InChIKey is VKZFINUFMORNEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31ClN6O3S/c1-3-14-39(36,37)35-25-8-4-7-22-21(25)10-9-18(2)26(22)38-27-23(15-19(29)16-32-27)24-11-13-31-28(34-24)33-20-6-5-12-30-17-20/h4,7-11,13,15-16,20,30,35H,3,5-6,12,14,17H2,1-2H3,(H,31,33,34)/t20-/m0/s1.

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

N-[5-[[5-chloro-3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-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-[5-[[5-chloro-3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 135328463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).