(2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

C41H52FN7O5 — CID 69067352

About (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69067352) has the molecular formula C41H52FN7O5 and a molecular weight of 741.91 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69067352
• Molecular Formula: C41H52FN7O5
• Molecular Weight: 741.91 g/mol
• Exact Mass: 741.40
• IUPAC Name: (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: CCC(C)NC(=O)CCc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1
• InChI: InChI=1S/C41H52FN7O5/c1-7-30(4)44-38(50)17-13-31-12-15-34(36(26-31)52-6)49(41(51)54-39-28(2)10-8-11-29(39)3)37-18-19-43-40(46-37)45-32-14-16-35(33(42)27-32)53-25-9-20-48-23-21-47(5)22-24-48/h8,10-12,14-16,18-19,26-27,30H,7,9,13,17,20-25H2,1-6H3,(H,44,50)(H,43,45,46)
• InChIKey: HXJDDCBLBNRQBI-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 121.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.91
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 69067352) is (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is CCC(C)NC(=O)CCc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1.

What is the InChIKey of (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is HXJDDCBLBNRQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN7O5/c1-7-30(4)44-38(50)17-13-31-12-15-34(36(26-31)52-6)49(41(51)54-39-28(2)10-8-11-29(39)3)37-18-19-43-40(46-37)45-32-14-16-35(33(42)27-32)53-25-9-20-48-23-21-47(5)22-24-48/h8,10-12,14-16,18-19,26-27,30H,7,9,13,17,20-25H2,1-6H3,(H,44,50)(H,43,45,46).

What are the key properties of (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

(2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 741.91 g/mol, XLogP of 7.19, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-[4-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69067352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).