[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid

C27H33ClN6O4 — CID 69065844

IUPAC[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid
SMILESCOc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)n2)c1
InChIInChI=1S/C27H33ClN6O4/c1-18(2)32-11-13-33(14-12-32)23-7-5-20(16-22(23)28)30-26-29-10-9-25(31-26)34(27(35)36)17-19-15-21(37-3)6-8-24(19)38-4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,35,36)(H,29,30,31)
InChIKeyQSVKGNDZFMHMHL-UHFFFAOYSA-N
MW541.05 g/mol
LogP5.11
Rot. Bonds9

About [2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid

[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid (PubChem CID 69065844) has the molecular formula C27H33ClN6O4 and a molecular weight of 541.05 g/mol. Its IUPAC name is [2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid
PubChem CID69065844
Molecular FormulaC27H33ClN6O4
Molecular Weight541.05 g/mol
Exact Mass540.23
IUPAC Name[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid
SMILESCOc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)n2)c1
InChIInChI=1S/C27H33ClN6O4/c1-18(2)32-11-13-33(14-12-32)23-7-5-20(16-22(23)28)30-26-29-10-9-25(31-26)34(27(35)36)17-19-15-21(37-3)6-8-24(19)38-4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,35,36)(H,29,30,31)
InChIKeyQSVKGNDZFMHMHL-UHFFFAOYSA-N
XLogP5.11
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69068245
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69072634
(3,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69065472
methyl 2-[(2,5-dimethoxyphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamoyl]oxybenzoate
CID 69067158
(2,5-dimethoxyphenyl)methyl-[2-[4-[6-(dimethylamino)hexylcarbamoyl]-3-fluoroanilino]pyrimidin-4-yl]carbamic acid
CID 69066681
(3,5-dimethylphenyl)methyl-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69065291
(2,5-dimethoxyphenyl)methyl-[2-[3-[6-(dimethylamino)hexylcarbamoyl]anilino]pyrimidin-4-yl]carbamic acid
CID 69065619
(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 91080269
(2,5-dichlorophenyl)methyl-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamic acid
CID 69069866
2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
CID 69070141
(5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69062605
[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69069993

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid?
The IUPAC name of [2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid (CID 69065844) is [2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid.
What is the SMILES notation for [2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid?
The canonical SMILES for [2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid is COc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)n2)c1.
What is the InChIKey of [2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid?
The InChIKey is QSVKGNDZFMHMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O4/c1-18(2)32-11-13-33(14-12-32)23-7-5-20(16-22(23)28)30-26-29-10-9-25(31-26)34(27(35)36)17-19-15-21(37-3)6-8-24(19)38-4/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,35,36)(H,29,30,31).
What are the key properties of [2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid?
[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid has a molecular weight of 541.05 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid is sourced from PubChem (CID 69065844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).