1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide

C40H51FN8O3 — CID 69012088

About 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide

1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 69012088) has the molecular formula C40H51FN8O3 and a molecular weight of 710.90 g/mol. Its IUPAC name is 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 69012088
• Molecular Formula: C40H51FN8O3
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.41
• IUPAC Name: 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)C1(C(N)=O)CC1
• InChI: InChI=1S/C40H51FN8O3/c1-4-35-33(36(45-30-11-17-52-18-12-30)32-21-44-49(5-2)37(32)46-35)25-48(39(51)40(13-14-40)38(42)50)24-28-9-10-34(41)31(20-28)29-8-6-7-27(19-29)23-47-16-15-43-26(3)22-47/h6-10,19-21,26,30,43H,4-5,11-18,22-25H2,1-3H3,(H2,42,50)(H,45,46)/t26-/m0/s1
• InChIKey: LJVXRUDFVAJEJI-SANMLTNESA-N
• XLogP: 5.00
• TPSA: 130.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.90
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide (CID 69012088) is 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)C1(C(N)=O)CC1.

What is the InChIKey of 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is LJVXRUDFVAJEJI-SANMLTNESA-N. The full InChI is InChI=1S/C40H51FN8O3/c1-4-35-33(36(45-30-11-17-52-18-12-30)32-21-44-49(5-2)37(32)46-35)25-48(39(51)40(13-14-40)38(42)50)24-28-9-10-34(41)31(20-28)29-8-6-7-27(19-29)23-47-16-15-43-26(3)22-47/h6-10,19-21,26,30,43H,4-5,11-18,22-25H2,1-3H3,(H2,42,50)(H,45,46)/t26-/m0/s1.

What are the key properties of 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 710.90 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 69012088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).