N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide

C31H40N10O3 — CID 126711168

About N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126711168) has the molecular formula C31H40N10O3 and a molecular weight of 600.73 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 126711168
• Molecular Formula: C31H40N10O3
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.33
• IUPAC Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(OC3CN(C4C=c5cnn(C)c5=NC4)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C31H40N10O3/c1-6-28(42)35-24-14-25(27(43-5)15-26(24)40-11-8-21(9-12-40)38(2)3)36-31-32-10-7-29(37-31)44-23-18-41(19-23)22-13-20-16-34-39(4)30(20)33-17-22/h6-7,10,13-16,21-23H,1,8-9,11-12,17-19H2,2-5H3,(H,35,42)(H,32,36,37)
• InChIKey: YHTRIEIPQPQYMN-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 125.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126711168) is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(OC3CN(C4C=c5cnn(C)c5=NC4)C3)n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is YHTRIEIPQPQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N10O3/c1-6-28(42)35-24-14-25(27(43-5)15-26(24)40-11-8-21(9-12-40)38(2)3)36-31-32-10-7-29(37-31)44-23-18-41(19-23)22-13-20-16-34-39(4)30(20)33-17-22/h6-7,10,13-16,21-23H,1,8-9,11-12,17-19H2,2-5H3,(H,35,42)(H,32,36,37).

What are the key properties of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 600.73 g/mol, XLogP of 1.16, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[1-(1-methyl-5,6-dihydropyrazolo[3,4-b]pyridin-5-yl)azetidin-3-yl]oxypyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126711168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).