4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C26H28F3N7O — CID 169088869

IUPAC4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc(C(=O)Nc4c(F)cccc4F)c(NC4CCC4)n3)cc2F)CC1
InChIInChI=1S/C26H28F3N7O/c1-35-10-12-36(13-11-35)22-9-8-17(14-21(22)29)32-26-30-15-18(24(34-26)31-16-4-2-5-16)25(37)33-23-19(27)6-3-7-20(23)28/h3,6-9,14-16H,2,4-5,10-13H2,1H3,(H,33,37)(H2,30,31,32,34)
InChIKeyNKDDOPUFCHJQIU-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.61
Rot. Bonds7

About 4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 169088869) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID169088869
Molecular FormulaC26H28F3N7O
Molecular Weight511.55 g/mol
Exact Mass511.23
IUPAC Name4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3ncc(C(=O)Nc4c(F)cccc4F)c(NC4CCC4)n3)cc2F)CC1
InChIInChI=1S/C26H28F3N7O/c1-35-10-12-36(13-11-35)22-9-8-17(14-21(22)29)32-26-30-15-18(24(34-26)31-16-4-2-5-16)25(37)33-23-19(27)6-3-7-20(23)28/h3,6-9,14-16H,2,4-5,10-13H2,1H3,(H,33,37)(H2,30,31,32,34)
InChIKeyNKDDOPUFCHJQIU-UHFFFAOYSA-N
XLogP4.61
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 169088869) is 4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CN1CCN(c2ccc(Nc3ncc(C(=O)Nc4c(F)cccc4F)c(NC4CCC4)n3)cc2F)CC1.
What is the InChIKey of 4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is NKDDOPUFCHJQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O/c1-35-10-12-36(13-11-35)22-9-8-17(14-21(22)29)32-26-30-15-18(24(34-26)31-16-4-2-5-16)25(37)33-23-19(27)6-3-7-20(23)28/h3,6-9,14-16H,2,4-5,10-13H2,1H3,(H,33,37)(H2,30,31,32,34).
What are the key properties of 4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 169088869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).