[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone

C51H46F2N14O3S2 — CID 177253092

About [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone

[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 177253092) has the molecular formula C51H46F2N14O3S2 and a molecular weight of 1005.15 g/mol. Its IUPAC name is [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone
• PubChem CID: 177253092
• Molecular Formula: C51H46F2N14O3S2
• Molecular Weight: 1005.15 g/mol
• Exact Mass: 1004.33
• IUPAC Name: [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone
• SMILES: Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)c5ccc(Nc6ncc(F)c(-c7ccc8nc(C)sc8c7)n6)nc5N5CCN(C(=O)C6CC6)CC5)c(N5CCN(C(=O)C6CC6)CC5)n4)ncc3F)cc2s1
• InChI: InChI=1S/C51H46F2N14O3S2/c1-27-56-37-11-7-31(23-39(37)71-27)43-35(52)25-54-50(62-43)60-41-13-9-33(46(58-41)64-15-19-66(20-16-64)48(69)29-3-4-29)45(68)34-10-14-42(59-47(34)65-17-21-67(22-18-65)49(70)30-5-6-30)61-51-55-26-36(53)44(63-51)32-8-12-38-40(24-32)72-28(2)57-38/h7-14,23-26,29-30H,3-6,15-22H2,1-2H3,(H,54,58,60,62)(H,55,59,61,63)
• InChIKey: MMDXMGPCMYLVEU-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 191.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.15
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone?

The IUPAC name of [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone (CID 177253092) is [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone.

What is the SMILES notation for [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone?

The canonical SMILES for [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone is Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)c5ccc(Nc6ncc(F)c(-c7ccc8nc(C)sc8c7)n6)nc5N5CCN(C(=O)C6CC6)CC5)c(N5CCN(C(=O)C6CC6)CC5)n4)ncc3F)cc2s1.

What is the InChIKey of [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone?

The InChIKey is MMDXMGPCMYLVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46F2N14O3S2/c1-27-56-37-11-7-31(23-39(37)71-27)43-35(52)25-54-50(62-43)60-41-13-9-33(46(58-41)64-15-19-66(20-16-64)48(69)29-3-4-29)45(68)34-10-14-42(59-47(34)65-17-21-67(22-18-65)49(70)30-5-6-30)61-51-55-26-36(53)44(63-51)32-8-12-38-40(24-32)72-28(2)57-38/h7-14,23-26,29-30H,3-6,15-22H2,1-2H3,(H,54,58,60,62)(H,55,59,61,63).

What are the key properties of [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone?

[4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 1005.15 g/mol, XLogP of 8.34, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]-6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 177253092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).