N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide

C29H28F2N6O6 — CID 154928073

About N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide

N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 154928073) has the molecular formula C29H28F2N6O6 and a molecular weight of 594.58 g/mol. Its IUPAC name is N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 154928073
• Molecular Formula: C29H28F2N6O6
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.20
• IUPAC Name: N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2oc(C(=O)c3c(F)c(OC)cc(OC)c3F)c(NC)c2n1
• InChI: InChI=1S/C29H28F2N6O6/c1-5-21(38)34-17-12-15(37-8-10-42-11-9-37)6-7-16(17)35-29-33-14-20-25(36-29)26(32-2)28(43-20)27(39)22-23(30)18(40-3)13-19(41-4)24(22)31/h5-7,12-14,32H,1,8-11H2,2-4H3,(H,34,38)(H,33,35,36)
• InChIKey: STMQBIHREINWFL-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (CID 154928073) is N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2oc(C(=O)c3c(F)c(OC)cc(OC)c3F)c(NC)c2n1.

What is the InChIKey of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is STMQBIHREINWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O6/c1-5-21(38)34-17-12-15(37-8-10-42-11-9-37)6-7-16(17)35-29-33-14-20-25(36-29)26(32-2)28(43-20)27(39)22-23(30)18(40-3)13-19(41-4)24(22)31/h5-7,12-14,32H,1,8-11H2,2-4H3,(H,34,38)(H,33,35,36).

What are the key properties of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 594.58 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 154928073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).