3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide

C54H82F2N12O5 — CID 177194594

About 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide

3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide (PubChem CID 177194594) has the molecular formula C54H82F2N12O5 and a molecular weight of 1017.32 g/mol. Its IUPAC name is 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide.

Molecular Properties

• Compound Name: 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide
• PubChem CID: 177194594
• Molecular Formula: C54H82F2N12O5
• Molecular Weight: 1017.32 g/mol
• Exact Mass: 1016.65
• IUPAC Name: 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide
• SMILES: CCCC(C(=O)NC=O)N(C)C.CNC1(CN(CC=O)c2cc(F)c(CN3CCC(C)(C)CC3)cc2F)CCN(c2cc(NC/C(N)=C/NCCCCCCCCNc3cccc(C=O)c3C=O)ncn2)CC1
• InChI: InChI=1S/C46H66F2N10O3.C8H16N2O2/c1-45(2)13-19-56(20-14-45)30-36-25-40(48)42(26-39(36)47)58(23-24-59)33-46(50-3)15-21-57(22-16-46)44-27-43(54-34-55-44)53-29-37(49)28-51-17-8-6-4-5-7-9-18-52-41-12-10-11-35(31-60)38(41)32-61;1-4-5-7(10(2)3)8(12)9-6-11/h10-12,24-28,31-32,34,50-52H,4-9,13-23,29-30,33,49H2,1-3H3,(H,53,54,55);6-7H,4-5H2,1-3H3,(H,9,11,12)/b37-28-
• InChIKey: XIKAHZCIPRWXNS-YVAVYPBKSA-N
• XLogP: 6.51
• TPSA: 210.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1017.32
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide?

The IUPAC name of 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide (CID 177194594) is 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide.

What is the SMILES notation for 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide?

The canonical SMILES for 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide is CCCC(C(=O)NC=O)N(C)C.CNC1(CN(CC=O)c2cc(F)c(CN3CCC(C)(C)CC3)cc2F)CCN(c2cc(NC/C(N)=C/NCCCCCCCCNc3cccc(C=O)c3C=O)ncn2)CC1.

What is the InChIKey of 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide?

The InChIKey is XIKAHZCIPRWXNS-YVAVYPBKSA-N. The full InChI is InChI=1S/C46H66F2N10O3.C8H16N2O2/c1-45(2)13-19-56(20-14-45)30-36-25-40(48)42(26-39(36)47)58(23-24-59)33-46(50-3)15-21-57(22-16-46)44-27-43(54-34-55-44)53-29-37(49)28-51-17-8-6-4-5-7-9-18-52-41-12-10-11-35(31-60)38(41)32-61;1-4-5-7(10(2)3)8(12)9-6-11/h10-12,24-28,31-32,34,50-52H,4-9,13-23,29-30,33,49H2,1-3H3,(H,53,54,55);6-7H,4-5H2,1-3H3,(H,9,11,12)/b37-28-;.

What are the key properties of 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide?

3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide has a molecular weight of 1017.32 g/mol, XLogP of 6.51, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[(Z)-2-amino-3-[[6-[4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluoro-N-(2-oxoethyl)anilino]methyl]-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]amino]prop-1-enyl]amino]octylamino]phthalaldehyde;2-(dimethylamino)-N-formylpentanamide is sourced from PubChem (CID 177194594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).