[4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone

C49H42F2N14O3S2 — CID 177253089

About [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone

[4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 177253089) has the molecular formula C49H42F2N14O3S2 and a molecular weight of 977.10 g/mol. Its IUPAC name is [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 177253089
• Molecular Formula: C49H42F2N14O3S2
• Molecular Weight: 977.10 g/mol
• Exact Mass: 976.30
• IUPAC Name: [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone
• SMILES: O=C(c1ccc(Nc2ncc(F)c(-c3ccc4ncsc4c3)n2)nc1)N1CCN(C2(C(=O)C3(N4CCN(C(=O)c5ccc(Nc6ncc(F)c(-c7ccc8ncsc8c7)n6)nc5)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C49H42F2N14O3S2/c50-33-25-54-46(60-41(33)29-1-5-35-37(21-29)69-27-56-35)58-39-7-3-31(23-52-39)43(66)62-13-17-64(18-14-62)48(9-10-48)45(68)49(11-12-49)65-19-15-63(16-20-65)44(67)32-4-8-40(53-24-32)59-47-55-26-34(51)42(61-47)30-2-6-36-38(22-30)70-28-57-36/h1-8,21-28H,9-20H2,(H,52,54,58,60)(H,53,55,59,61)
• InChIKey: VQGRLSDDKMZRII-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 191.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.10
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The IUPAC name of [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 177253089) is [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone.

What is the SMILES notation for [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The canonical SMILES for [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone is O=C(c1ccc(Nc2ncc(F)c(-c3ccc4ncsc4c3)n2)nc1)N1CCN(C2(C(=O)C3(N4CCN(C(=O)c5ccc(Nc6ncc(F)c(-c7ccc8ncsc8c7)n6)nc5)CC4)CC3)CC2)CC1.

What is the InChIKey of [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone?

The InChIKey is VQGRLSDDKMZRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42F2N14O3S2/c50-33-25-54-46(60-41(33)29-1-5-35-37(21-29)69-27-56-35)58-39-7-3-31(23-52-39)43(66)62-13-17-64(18-14-62)48(9-10-48)45(68)49(11-12-49)65-19-15-63(16-20-65)44(67)32-4-8-40(53-24-32)59-47-55-26-34(51)42(61-47)30-2-6-36-38(22-30)70-28-57-36/h1-8,21-28H,9-20H2,(H,52,54,58,60)(H,53,55,59,61).

What are the key properties of [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone?

[4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 977.10 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[1-[4-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]cyclopropanecarbonyl]cyclopropyl]piperazin-1-yl]-[6-[[4-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 177253089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).