N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide

C26H33Cl2N7O3S2 — CID 145195299

About N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide

N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide (PubChem CID 145195299) has the molecular formula C26H33Cl2N7O3S2 and a molecular weight of 626.64 g/mol. Its IUPAC name is N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide
• PubChem CID: 145195299
• Molecular Formula: C26H33Cl2N7O3S2
• Molecular Weight: 626.64 g/mol
• Exact Mass: 625.15
• IUPAC Name: N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide
• SMILES: CC(C)S(=O)(=O)c1sccc1Nc1nc(Nc2cc(NC(=O)CN3CCC(N(C)C)CC3)ccc2Cl)ncc1Cl
• InChI: InChI=1S/C26H33Cl2N7O3S2/c1-16(2)40(37,38)25-21(9-12-39-25)31-24-20(28)14-29-26(33-24)32-22-13-17(5-6-19(22)27)30-23(36)15-35-10-7-18(8-11-35)34(3)4/h5-6,9,12-14,16,18H,7-8,10-11,15H2,1-4H3,(H,30,36)(H2,29,31,32,33)
• InChIKey: SIQHNNYRLVHDAX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide?

The IUPAC name of N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide (CID 145195299) is N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide.

What is the SMILES notation for N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide?

The canonical SMILES for N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide is CC(C)S(=O)(=O)c1sccc1Nc1nc(Nc2cc(NC(=O)CN3CCC(N(C)C)CC3)ccc2Cl)ncc1Cl.

What is the InChIKey of N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide?

The InChIKey is SIQHNNYRLVHDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N7O3S2/c1-16(2)40(37,38)25-21(9-12-39-25)31-24-20(28)14-29-26(33-24)32-22-13-17(5-6-19(22)27)30-23(36)15-35-10-7-18(8-11-35)34(3)4/h5-6,9,12-14,16,18H,7-8,10-11,15H2,1-4H3,(H,30,36)(H2,29,31,32,33).

What are the key properties of N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide?

N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide has a molecular weight of 626.64 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[5-chloro-4-[(2-propan-2-ylsulfonylthiophen-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-2-[4-(dimethylamino)piperidin-1-yl]acetamide is sourced from PubChem (CID 145195299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).