(Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide

C60H62F2N14O5 — CID 130197218

About (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide

(Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide (PubChem CID 130197218) has the molecular formula C60H62F2N14O5 and a molecular weight of 1097.24 g/mol. Its IUPAC name is (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide
• PubChem CID: 130197218
• Molecular Formula: C60H62F2N14O5
• Molecular Weight: 1097.24 g/mol
• Exact Mass: 1096.50
• IUPAC Name: (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1CCC(N2CCCC(/C=C\C(=O)Nc3cc(Nc4nccc(-n5ccc6cc(F)ccc65)n4)c(OC)cc3N3CCN(C(C)=O)CC3)C2)CC1
• InChI: InChI=1S/C60H62F2N14O5/c1-5-57(78)65-45-33-47(67-59-63-20-14-55(69-59)75-25-16-40-31-42(61)9-11-49(40)75)53(80-3)35-51(45)72-23-18-44(19-24-72)74-22-6-7-39(37-74)8-13-58(79)66-46-34-48(54(81-4)36-52(46)73-29-27-71(28-30-73)38(2)77)68-60-64-21-15-56(70-60)76-26-17-41-32-43(62)10-12-50(41)76/h5,8-17,20-21,25-26,31-36,39,44H,1,6-7,18-19,22-24,27-30,37H2,2-4H3,(H,65,78)(H,66,79)(H,63,67,69)(H,64,68,70)/b13-8-
• InChIKey: XYRPGTPGFPCOEW-JYRVWZFOSA-N
• XLogP: 9.61
• TPSA: 192.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.24
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide?

The IUPAC name of (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide (CID 130197218) is (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1CCC(N2CCCC(/C=C\C(=O)Nc3cc(Nc4nccc(-n5ccc6cc(F)ccc65)n4)c(OC)cc3N3CCN(C(C)=O)CC3)C2)CC1.

What is the InChIKey of (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide?

The InChIKey is XYRPGTPGFPCOEW-JYRVWZFOSA-N. The full InChI is InChI=1S/C60H62F2N14O5/c1-5-57(78)65-45-33-47(67-59-63-20-14-55(69-59)75-25-16-40-31-42(61)9-11-49(40)75)53(80-3)35-51(45)72-23-18-44(19-24-72)74-22-6-7-39(37-74)8-13-58(79)66-46-34-48(54(81-4)36-52(46)73-29-27-71(28-30-73)38(2)77)68-60-64-21-15-56(70-60)76-26-17-41-32-43(62)10-12-50(41)76/h5,8-17,20-21,25-26,31-36,39,44H,1,6-7,18-19,22-24,27-30,37H2,2-4H3,(H,65,78)(H,66,79)(H,63,67,69)(H,64,68,70)/b13-8-.

What are the key properties of (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide?

(Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide has a molecular weight of 1097.24 g/mol, XLogP of 9.61, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-(4-acetylpiperazin-1-yl)-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-[1-[1-[4-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-5-methoxy-2-(prop-2-enoylamino)phenyl]piperidin-4-yl]piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 130197218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).