2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide

C60H66F2N14O4 — CID 130197000

About 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide

2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide (PubChem CID 130197000) has the molecular formula C60H66F2N14O4 and a molecular weight of 1085.28 g/mol. Its IUPAC name is 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide
• PubChem CID: 130197000
• Molecular Formula: C60H66F2N14O4
• Molecular Weight: 1085.28 g/mol
• Exact Mass: 1084.54
• IUPAC Name: 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide
• SMILES: C=CC(=C)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1CCC(N2CCOC(CC(=O)Nc3cc(Nc4nccc(-n5ccc6cc(F)ccc65)n4)c(OC)cc3N3CCC(N(C)C)CC3)C2)CC1
• InChI: InChI=1S/C60H66F2N14O4/c1-7-38(2)65-46-33-48(67-59-63-20-12-56(69-59)75-26-14-39-30-41(61)8-10-50(39)75)54(78-5)35-52(46)73-24-18-44(19-25-73)74-28-29-80-45(37-74)32-58(77)66-47-34-49(55(79-6)36-53(47)72-22-16-43(17-23-72)71(3)4)68-60-64-21-13-57(70-60)76-27-15-40-31-42(62)9-11-51(40)76/h7-15,20-21,26-27,30-31,33-36,43-45,65H,1-2,16-19,22-25,28-29,32,37H2,3-6H3,(H,66,77)(H,63,67,69)(H,64,68,70)
• InChIKey: DGPYBQOOWTXUBT-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 167.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.28
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide?

The IUPAC name of 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide (CID 130197000) is 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide.

What is the SMILES notation for 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide?

The canonical SMILES for 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide is C=CC(=C)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1CCC(N2CCOC(CC(=O)Nc3cc(Nc4nccc(-n5ccc6cc(F)ccc65)n4)c(OC)cc3N3CCC(N(C)C)CC3)C2)CC1.

What is the InChIKey of 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide?

The InChIKey is DGPYBQOOWTXUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66F2N14O4/c1-7-38(2)65-46-33-48(67-59-63-20-12-56(69-59)75-26-14-39-30-41(61)8-10-50(39)75)54(78-5)35-52(46)73-24-18-44(19-25-73)74-28-29-80-45(37-74)32-58(77)66-47-34-49(55(79-6)36-53(47)72-22-16-43(17-23-72)71(3)4)68-60-64-21-13-57(70-60)76-27-15-40-31-42(62)9-11-51(40)76/h7-15,20-21,26-27,30-31,33-36,43-45,65H,1-2,16-19,22-25,28-29,32,37H2,3-6H3,(H,66,77)(H,63,67,69)(H,64,68,70).

What are the key properties of 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide?

2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide has a molecular weight of 1085.28 g/mol, XLogP of 10.28, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-(buta-1,3-dien-2-ylamino)-4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]morpholin-2-yl]-N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 130197000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).