(5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid

C25H28ClFN6O2 — CID 69095446

IUPAC(5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid
SMILESCN1CCN(CCc2ccc(Nc3nccc(N(Cc4cc(Cl)ccc4F)C(=O)O)n3)cc2)CC1
InChIInChI=1S/C25H28ClFN6O2/c1-31-12-14-32(15-13-31)11-9-18-2-5-21(6-3-18)29-24-28-10-8-23(30-24)33(25(34)35)17-19-16-20(26)4-7-22(19)27/h2-8,10,16H,9,11-15,17H2,1H3,(H,34,35)(H,28,29,30)
InChIKeyBRUJMVJFDQOJTC-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.49
Rot. Bonds8

About (5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid

(5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69095446) has the molecular formula C25H28ClFN6O2 and a molecular weight of 498.99 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69095446
Molecular FormulaC25H28ClFN6O2
Molecular Weight498.99 g/mol
Exact Mass498.19
IUPAC Name(5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid
SMILESCN1CCN(CCc2ccc(Nc3nccc(N(Cc4cc(Cl)ccc4F)C(=O)O)n3)cc2)CC1
InChIInChI=1S/C25H28ClFN6O2/c1-31-12-14-32(15-13-31)11-9-18-2-5-21(6-3-18)29-24-28-10-8-23(30-24)33(25(34)35)17-19-16-20(26)4-7-22(19)27/h2-8,10,16H,9,11-15,17H2,1H3,(H,34,35)(H,28,29,30)
InChIKeyBRUJMVJFDQOJTC-UHFFFAOYSA-N
XLogP4.49
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062605
(2,5-dichlorophenyl)methyl-[2-[[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]amino]pyrimidin-4-yl]carbamic acid
CID 69070495
(3,5-dichlorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69067441
(3,4-difluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062625
(5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456391
[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69069993
(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69069866
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69072634
[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69064346
(5-chloro-2-methylphenyl) N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456393
(2,4,6-trimethylphenyl) N-[(5-chloro-2-fluorophenyl)methyl]-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
CID 91342988
(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69065291

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid (CID 69095446) is (5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid is CN1CCN(CCc2ccc(Nc3nccc(N(Cc4cc(Cl)ccc4F)C(=O)O)n3)cc2)CC1.
What is the InChIKey of (5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is BRUJMVJFDQOJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O2/c1-31-12-14-32(15-13-31)11-9-18-2-5-21(6-3-18)29-24-28-10-8-23(30-24)33(25(34)35)17-19-16-20(26)4-7-22(19)27/h2-8,10,16H,9,11-15,17H2,1H3,(H,34,35)(H,28,29,30).
What are the key properties of (5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid?
(5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 498.99 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)methyl-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69095446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).