N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide

C23H25ClFN7O — CID 144952643

IUPACN-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4cccc(NC=O)c4)n3)cc2F)CC1
InChIInChI=1S/C23H25ClFN7O/c1-31-7-9-32(10-8-31)21-6-5-18(12-20(21)25)29-23-27-14-19(24)22(30-23)26-13-16-3-2-4-17(11-16)28-15-33/h2-6,11-12,14-15H,7-10,13H2,1H3,(H,28,33)(H2,26,27,29,30)
InChIKeyMGVRJUZMPUOZCY-UHFFFAOYSA-N
MW469.95 g/mol
LogP3.94
Rot. Bonds8

About N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide

N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide (PubChem CID 144952643) has the molecular formula C23H25ClFN7O and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide
PubChem CID144952643
Molecular FormulaC23H25ClFN7O
Molecular Weight469.95 g/mol
Exact Mass469.18
IUPAC NameN-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4cccc(NC=O)c4)n3)cc2F)CC1
InChIInChI=1S/C23H25ClFN7O/c1-31-7-9-32(10-8-31)21-6-5-18(12-20(21)25)29-23-27-14-19(24)22(30-23)26-13-16-3-2-4-17(11-16)28-15-33/h2-6,11-12,14-15H,7-10,13H2,1H3,(H,28,33)(H2,26,27,29,30)
InChIKeyMGVRJUZMPUOZCY-UHFFFAOYSA-N
XLogP3.94
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162732602
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
2-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]acetonitrile
CID 25007119
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000
N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395140
1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 160628211
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547356
4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088869
5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67093872
1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 159180199

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide?
The IUPAC name of N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide (CID 144952643) is N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide is CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4cccc(NC=O)c4)n3)cc2F)CC1.
What is the InChIKey of N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide?
The InChIKey is MGVRJUZMPUOZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O/c1-31-7-9-32(10-8-31)21-6-5-18(12-20(21)25)29-23-27-14-19(24)22(30-23)26-13-16-3-2-4-17(11-16)28-15-33/h2-6,11-12,14-15H,7-10,13H2,1H3,(H,28,33)(H2,26,27,29,30).
What are the key properties of N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide?
N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide has a molecular weight of 469.95 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]formamide is sourced from PubChem (CID 144952643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).