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

C27H34N6O4 — CID 69068245

IUPAC(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)n2)c1
InChIInChI=1S/C27H34N6O4/c1-19(2)31-13-15-32(16-14-31)22-7-5-21(6-8-22)29-26-28-12-11-25(30-26)33(27(34)35)18-20-17-23(36-3)9-10-24(20)37-4/h5-12,17,19H,13-16,18H2,1-4H3,(H,34,35)(H,28,29,30)
InChIKeyWOLZPRTYTAFTLY-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.45
Rot. Bonds9

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

(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69068245) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
PubChem CID69068245
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Name(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
SMILESCOc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)n2)c1
InChIInChI=1S/C27H34N6O4/c1-19(2)31-13-15-32(16-14-31)22-7-5-21(6-8-22)29-26-28-12-11-25(30-26)33(27(34)35)18-20-17-23(36-3)9-10-24(20)37-4/h5-12,17,19H,13-16,18H2,1-4H3,(H,34,35)(H,28,29,30)
InChIKeyWOLZPRTYTAFTLY-UHFFFAOYSA-N
XLogP4.45
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.45
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-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69072634
[2-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-[(2,5-dimethoxyphenyl)methyl]carbamic acid
CID 69065844
(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-[4-(4-aminopiperidin-1-yl)anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamic acid
CID 154456172
[2-chloro-5-(trifluoromethyl)phenyl]methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid
CID 69069993
(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
(2,4-dimethoxyphenyl) N-[2-[4-[4-(2-amino-2-oxoethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-N-(2,6-dimethylphenyl)carbamate
CID 11786835
(2-methylsulfanylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 91080269
2-(2,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 78804056

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid (CID 69068245) is (2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid is COc1ccc(OC)c(CN(C(=O)O)c2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)n2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?
The InChIKey is WOLZPRTYTAFTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-19(2)31-13-15-32(16-14-31)22-7-5-21(6-8-22)29-26-28-12-11-25(30-26)33(27(34)35)18-20-17-23(36-3)9-10-24(20)37-4/h5-12,17,19H,13-16,18H2,1-4H3,(H,34,35)(H,28,29,30).
What are the key properties of (2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid?
(2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 506.61 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl-[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69068245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).