(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

C32H35FN6O4 — CID 11844487

IUPAC(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIInChI=1S/C32H35FN6O4/c1-21-7-6-8-22(2)30(21)43-32(40)39(27-12-10-24(41-4)20-28(27)42-5)29-13-14-34-31(36-29)35-23-9-11-26(25(33)19-23)38-17-15-37(3)16-18-38/h6-14,19-20H,15-18H2,1-5H3,(H,34,35,36)
InChIKeyOWVLKCRXPYZKDI-UHFFFAOYSA-N
MW586.67 g/mol
LogP6.08
Rot. Bonds8

About (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 11844487) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
PubChem CID11844487
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC Name(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
SMILESCOc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIInChI=1S/C32H35FN6O4/c1-21-7-6-8-22(2)30(21)43-32(40)39(27-12-10-24(41-4)20-28(27)42-5)29-13-14-34-31(36-29)35-23-9-11-26(25(33)19-23)38-17-15-37(3)16-18-38/h6-14,19-20H,15-18H2,1-5H3,(H,34,35,36)
InChIKeyOWVLKCRXPYZKDI-UHFFFAOYSA-N
XLogP6.08
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 11844487) is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(OC)c1.
What is the InChIKey of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
The InChIKey is OWVLKCRXPYZKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-21-7-6-8-22(2)30(21)43-32(40)39(27-12-10-24(41-4)20-28(27)42-5)29-13-14-34-31(36-29)35-23-9-11-26(25(33)19-23)38-17-15-37(3)16-18-38/h6-14,19-20H,15-18H2,1-5H3,(H,34,35,36).
What are the key properties of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 586.67 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11844487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).