(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate

C37H46N6O5 — CID 69202618

IUPAC(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
SMILESCOc1cc(Nc2nccc(N(CCc3ccccc3)C(=O)Oc3c(C)cccc3C)n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIInChI=1S/C37H46N6O5/c1-27-11-9-12-28(2)34(27)48-37(44)43(19-16-29-13-7-6-8-14-29)33-15-17-38-36(40-33)39-30-25-31(45-4)35(32(26-30)46-5)47-24-10-18-42-22-20-41(3)21-23-42/h6-9,11-15,17,25-26H,10,16,18-24H2,1-5H3,(H,38,39,40)
InChIKeyOPRYYVWSLICNCB-UHFFFAOYSA-N
MW654.81 g/mol
LogP6.12
Rot. Bonds14

About (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate (PubChem CID 69202618) has the molecular formula C37H46N6O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
PubChem CID69202618
Molecular FormulaC37H46N6O5
Molecular Weight654.81 g/mol
Exact Mass654.35
IUPAC Name(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate
SMILESCOc1cc(Nc2nccc(N(CCc3ccccc3)C(=O)Oc3c(C)cccc3C)n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIInChI=1S/C37H46N6O5/c1-27-11-9-12-28(2)34(27)48-37(44)43(19-16-29-13-7-6-8-14-29)33-15-17-38-36(40-33)39-30-25-31(45-4)35(32(26-30)46-5)47-24-10-18-42-22-20-41(3)21-23-42/h6-9,11-15,17,25-26H,10,16,18-24H2,1-5H3,(H,38,39,40)
InChIKeyOPRYYVWSLICNCB-UHFFFAOYSA-N
XLogP6.12
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate (CID 69202618) is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate is COc1cc(Nc2nccc(N(CCc3ccccc3)C(=O)Oc3c(C)cccc3C)n2)cc(OC)c1OCCCN1CCN(C)CC1.
What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
The InChIKey is OPRYYVWSLICNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O5/c1-27-11-9-12-28(2)34(27)48-37(44)43(19-16-29-13-7-6-8-14-29)33-15-17-38-36(40-33)39-30-25-31(45-4)35(32(26-30)46-5)47-24-10-18-42-22-20-41(3)21-23-42/h6-9,11-15,17,25-26H,10,16,18-24H2,1-5H3,(H,38,39,40).
What are the key properties of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate?
(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate has a molecular weight of 654.81 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 69202618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).