9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide

C61H99F2N11O5S — CID 177194723

About 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide

9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide (PubChem CID 177194723) has the molecular formula C61H99F2N11O5S and a molecular weight of 1136.60 g/mol. Its IUPAC name is 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide
• PubChem CID: 177194723
• Molecular Formula: C61H99F2N11O5S
• Molecular Weight: 1136.60 g/mol
• Exact Mass: 1135.75
• IUPAC Name: 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide
• SMILES: C=O.CCN(CC1(N)CCN(c2cc(NCCCCCCCCC(=O)NC(C(C)OC)C(C)(C)C)ncn2)CC1)c1cc(F)c(CN2CCC(C)(C)CC2)cc1F.CNCCC(=O)NC(C)c1ccc(-c2scnc2C)cc1.CO
• InChI: InChI=1S/C43H72F2N8O2.C16H21N3OS.CH4O.CH2O/c1-9-52(36-27-34(44)33(26-35(36)45)29-51-22-17-42(6,7)18-23-51)30-43(46)19-24-53(25-20-43)38-28-37(48-31-49-38)47-21-15-13-11-10-12-14-16-39(54)50-40(32(2)55-8)41(3,4)5;1-11(19-15(20)8-9-17-3)13-4-6-14(7-5-13)16-12(2)18-10-21-16;2*1-2/h26-28,31-32,40H,9-25,29-30,46H2,1-8H3,(H,50,54)(H,47,48,49);4-7,10-11,17H,8-9H2,1-3H3,(H,19,20);2H,1H3;1H2
• InChIKey: UZHWISJGLSCDBU-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 203.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1136.60
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide?

The IUPAC name of 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide (CID 177194723) is 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide.

What is the SMILES notation for 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide?

The canonical SMILES for 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide is C=O.CCN(CC1(N)CCN(c2cc(NCCCCCCCCC(=O)NC(C(C)OC)C(C)(C)C)ncn2)CC1)c1cc(F)c(CN2CCC(C)(C)CC2)cc1F.CNCCC(=O)NC(C)c1ccc(-c2scnc2C)cc1.CO.

What is the InChIKey of 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide?

The InChIKey is UZHWISJGLSCDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72F2N8O2.C16H21N3OS.CH4O.CH2O/c1-9-52(36-27-34(44)33(26-35(36)45)29-51-22-17-42(6,7)18-23-51)30-43(46)19-24-53(25-20-43)38-28-37(48-31-49-38)47-21-15-13-11-10-12-14-16-39(54)50-40(32(2)55-8)41(3,4)5;1-11(19-15(20)8-9-17-3)13-4-6-14(7-5-13)16-12(2)18-10-21-16;2*1-2/h26-28,31-32,40H,9-25,29-30,46H2,1-8H3,(H,50,54)(H,47,48,49);4-7,10-11,17H,8-9H2,1-3H3,(H,19,20);2H,1H3;1H2.

What are the key properties of 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide?

9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide has a molecular weight of 1136.60 g/mol, XLogP of 10.24, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[6-[4-amino-4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-N-ethyl-2,5-difluoroanilino]methyl]piperidin-1-yl]pyrimidin-4-yl]amino]-N-(4-methoxy-2,2-dimethylpentan-3-yl)nonanamide;formaldehyde;methanol;3-(methylamino)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 177194723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).