[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid

C26H33N7O4 — CID 90742560

IUPAC[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid
SMILESCOc1cc(NC(CN(C(=O)O)c2ccncn2)c2ccccn2)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C26H33N7O4/c1-31-11-13-32(14-12-31)15-16-37-23-7-6-20(17-24(23)36-2)30-22(21-5-3-4-9-28-21)18-33(26(34)35)25-8-10-27-19-29-25/h3-10,17,19,22,30H,11-16,18H2,1-2H3,(H,34,35)
InChIKeyZPWWTLDGWDXCJW-UHFFFAOYSA-N
MW507.60 g/mol
LogP2.84
Rot. Bonds11

About [2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid

[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid (PubChem CID 90742560) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is [2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid.

Molecular Properties

Compound Name[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid
PubChem CID90742560
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Name[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid
SMILESCOc1cc(NC(CN(C(=O)O)c2ccncn2)c2ccccn2)ccc1OCCN1CCN(C)CC1
InChIInChI=1S/C26H33N7O4/c1-31-11-13-32(14-12-31)15-16-37-23-7-6-20(17-24(23)36-2)30-22(21-5-3-4-9-28-21)18-33(26(34)35)25-8-10-27-19-29-25/h3-10,17,19,22,30H,11-16,18H2,1-2H3,(H,34,35)
InChIKeyZPWWTLDGWDXCJW-UHFFFAOYSA-N
XLogP2.84
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456184
(2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
CID 11353998
[(2,5-dimethoxyphenyl)-(2,6-dimethylphenyl)methyl]-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 69204247
2-bromo-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
CID 141047368
2-[2-methoxy-5-(1-pyridin-2-ylethylamino)phenoxy]ethanol
CID 43751475
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
2-amino-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-phenylthiophene-3-carboxamide
CID 86597114
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-2-pyridin-2-ylacetamide
CID 110373688
1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
CID 71462874
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 137423495
(1S)-N-methyl-N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1-pyrimidin-4-ylethanamine
CID 99930677
(5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456391

Frequently Asked Questions

What is the IUPAC name of [2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid?
The IUPAC name of [2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid (CID 90742560) is [2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid.
What is the SMILES notation for [2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid?
The canonical SMILES for [2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid is COc1cc(NC(CN(C(=O)O)c2ccncn2)c2ccccn2)ccc1OCCN1CCN(C)CC1.
What is the InChIKey of [2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid?
The InChIKey is ZPWWTLDGWDXCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-31-11-13-32(14-12-31)15-16-37-23-7-6-20(17-24(23)36-2)30-22(21-5-3-4-9-28-21)18-33(26(34)35)25-8-10-27-19-29-25/h3-10,17,19,22,30H,11-16,18H2,1-2H3,(H,34,35).
What are the key properties of [2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid?
[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid has a molecular weight of 507.60 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-2-pyridin-2-ylethyl]-pyrimidin-4-ylcarbamic acid is sourced from PubChem (CID 90742560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).