(2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate

C36H45N7O4 — CID 69204311

IUPAC(2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate
SMILESCOc1cc(Nc2nccc(N(CCc3cccnc3)C(=O)Oc3c(C)cc(C)cc3C)n2)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C36H45N7O4/c1-26-22-27(2)34(28(3)23-26)47-36(44)43(16-12-29-8-6-13-37-25-29)33-11-14-38-35(40-33)39-30-9-10-31(32(24-30)45-5)46-21-7-15-42-19-17-41(4)18-20-42/h6,8-11,13-14,22-25H,7,12,15-21H2,1-5H3,(H,38,39,40)
InChIKeyWQXPPSUIXQCRJO-UHFFFAOYSA-N
MW639.80 g/mol
LogP5.81
Rot. Bonds13

About (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate

(2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate (PubChem CID 69204311) has the molecular formula C36H45N7O4 and a molecular weight of 639.80 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate
PubChem CID69204311
Molecular FormulaC36H45N7O4
Molecular Weight639.80 g/mol
Exact Mass639.35
IUPAC Name(2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate
SMILESCOc1cc(Nc2nccc(N(CCc3cccnc3)C(=O)Oc3c(C)cc(C)cc3C)n2)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C36H45N7O4/c1-26-22-27(2)34(28(3)23-26)47-36(44)43(16-12-29-8-6-13-37-25-29)33-11-14-38-35(40-33)39-30-9-10-31(32(24-30)45-5)46-21-7-15-42-19-17-41(4)18-20-42/h6,8-11,13-14,22-25H,7,12,15-21H2,1-5H3,(H,38,39,40)
InChIKeyWQXPPSUIXQCRJO-UHFFFAOYSA-N
XLogP5.81
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate?
The IUPAC name of (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate (CID 69204311) is (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate.
What is the SMILES notation for (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate?
The canonical SMILES for (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate is COc1cc(Nc2nccc(N(CCc3cccnc3)C(=O)Oc3c(C)cc(C)cc3C)n2)ccc1OCCCN1CCN(C)CC1.
What is the InChIKey of (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate?
The InChIKey is WQXPPSUIXQCRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O4/c1-26-22-27(2)34(28(3)23-26)47-36(44)43(16-12-29-8-6-13-37-25-29)33-11-14-38-35(40-33)39-30-9-10-31(32(24-30)45-5)46-21-7-15-42-19-17-41(4)18-20-42/h6,8-11,13-14,22-25H,7,12,15-21H2,1-5H3,(H,38,39,40).
What are the key properties of (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate?
(2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate has a molecular weight of 639.80 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-pyridin-3-ylethyl)carbamate is sourced from PubChem (CID 69204311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).