N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide

C33H34F2N6O5 — CID 154928035

About N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide

N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide (PubChem CID 154928035) has the molecular formula C33H34F2N6O5 and a molecular weight of 632.67 g/mol. Its IUPAC name is N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 154928035
• Molecular Formula: C33H34F2N6O5
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.26
• IUPAC Name: N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(C3CC3)CC2)ccc1Nc1cc2c(NC)c(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2cn1
• InChI: InChI=1S/C33H34F2N6O5/c1-5-27(42)39-22-14-19(41-12-10-40(11-13-41)18-6-7-18)8-9-21(22)38-26-15-20-25(17-37-26)46-33(31(20)36-2)32(43)28-29(34)23(44-3)16-24(45-4)30(28)35/h5,8-9,14-18,36H,1,6-7,10-13H2,2-4H3,(H,37,38)(H,39,42)
• InChIKey: QCNMOQQWFQUZBN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 121.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide (CID 154928035) is N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(C3CC3)CC2)ccc1Nc1cc2c(NC)c(C(=O)c3c(F)c(OC)cc(OC)c3F)oc2cn1.

What is the InChIKey of N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide?

The InChIKey is QCNMOQQWFQUZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O5/c1-5-27(42)39-22-14-19(41-12-10-40(11-13-41)18-6-7-18)8-9-21(22)38-26-15-20-25(17-37-26)46-33(31(20)36-2)32(43)28-29(34)23(44-3)16-24(45-4)30(28)35/h5,8-9,14-18,36H,1,6-7,10-13H2,2-4H3,(H,37,38)(H,39,42).

What are the key properties of N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide?

N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide has a molecular weight of 632.67 g/mol, XLogP of 5.55, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-cyclopropylpiperazin-1-yl)-2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 154928035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).