N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C27H26F2N6O3 — CID 118913117

About N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118913117) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118913117
• Molecular Formula: C27H26F2N6O3
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCC1(N)CC1
• InChI: InChI=1S/C27H26F2N6O3/c1-3-24(36)32-20-12-19(22(37-2)13-23(20)38-15-27(30)9-10-27)34-26-31-11-8-18(33-26)17-14-35(25(28)29)21-7-5-4-6-16(17)21/h3-8,11-14,25H,1,9-10,15,30H2,2H3,(H,32,36)(H,31,33,34)
• InChIKey: OSVYGWQBUIMMIJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118913117) is N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCC1(N)CC1.

What is the InChIKey of N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is OSVYGWQBUIMMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-3-24(36)32-20-12-19(22(37-2)13-23(20)38-15-27(30)9-10-27)34-26-31-11-8-18(33-26)17-14-35(25(28)29)21-7-5-4-6-16(17)21/h3-8,11-14,25H,1,9-10,15,30H2,2H3,(H,32,36)(H,31,33,34).

What are the key properties of N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 520.54 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118913117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).